ISDA: 9UOJ

A1L9J

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1L9J

IUPAC Name: ~{N}-[5-[2-fluoranyl-5-[4-[[4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-2,1,3-benzoxadiazol-7-yl]amino]butylcarbamoyl]phenyl]-2-[(3~{R},5~{S})-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxidanylidene-4-(trifluoromethyl)-1~{H}-pyridine-3-carboxamide

Formal Charge: 1

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCCCCNc1cccc2nonc12)c1cccc(-c2ccc(N3CCNCC3)c(NC(=O)c3ccc(=O)[nH]c3)c2)c1

InChI: InChI=1S/C33H34N8O4/c42-30-12-10-25(21-37-30)33(44)38-28-20-23(9-11-29(28)41-17-15-34-16-18-41)22-5-3-6-24(19-22)32(43)36-14-2-1-13-35-26-7-4-8-27-31(26)40-45-39-27/h3-12,19-21,34-35H,1-2,13-18H2,(H,36,43)(H,37,42)(H,38,44)

InChI Key: NQFGIQOOKGJXEF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C37 H38 F4 N9 O6

Molecular weight: 780.748

Hydrogen Bond Acceptor: 11

Hydrogen Bond Donor: 5

Rotatable Bonds: 16

Heavy Atoms: 56

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[7-[4-[[4-fluoranyl-3-[3-[[6-oxidanylidene-4-(trifluoromethyl)-1~{H}-pyridin-3-yl]carbonylamino]-4-[(3~{R},5~{S})-3,4,5-trimethylpiperazin-1-yl]phenyl]phenyl]carbonylamino]butylamino]-2,1,3-benzoxadiazol-4-yl]-oxidanyl-oxidanylidene-azanium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C37H37F4N9O6/c1-20-18-49(19-21(2)48(20)3)30-10-7-22(15-29(30)45-36(53)25-17-44-32(51)16-26(25)37(39,40)41)24-14-23(6-8-27(24)38)35(52)43-13-5-4-12-42-28-9-11-31(50(54)55)34-33(28)46-56-47-34/h6-11,14-17,20-21H,4-5,12-13,18-19H2,1-3H3,(H4-,42,43,44,45,47,51,52,53,54,55)/p+1/t20-,21+
InChIKey	InChI	1.06	QKPUCQOMYSNGLK-OYRHEFFESA-O
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CN(C[C@@H](C)N1C)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O)NCCCCNc5ccc(c6nonc56)[N+](O)=O
SMILES	CACTVS	3.385	C[CH]1CN(C[CH](C)N1C)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O)NCCCCNc5ccc(c6nonc56)[N+](O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1CN(C[C@@H](N1C)C)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O)NCCCCNc5ccc(c6c5non6)[N+](=O)O
SMILES	OpenEye OEToolkits	2.0.7	CC1CN(CC(N1C)C)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O)NCCCCNc5ccc(c6c5non6)[N+](=O)O

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