Structural Complex
Chemical ID: A1JTI
IUPAC Name: (3~{S})-2-[(5-azanyl-6-fluoranyl-1~{H}-pyrrolo[3,2-b]pyridin-2-yl)methyl]-1'-but-2-ynyl-6-fluoranyl-spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1c2ccccc2[C@]2(CCNC2=O)N1Cc1cc2ncccc2[nH]1
InChI: InChI=1S/C19H16N4O2/c24-17-13-4-1-2-5-14(13)19(7-9-21-18(19)25)23(17)11-12-10-16-15(22-12)6-3-8-20-16/h1-6,8,10,22H,7,9,11H2,(H,21,25)/t19-/m0/s1
InChI Key: NGYLNGLADKZCTG-IBGZPJMESA-N
Physiochemical Descriptor:
Formula: C23 H19 F2 N5 O2
Molecular weight: 435.426
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 2
Rotatable Bonds: 4
Heavy Atoms: 32
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (3~{S})-2-[(5-azanyl-6-fluoranyl-1~{H}-pyrrolo[3,2-b]pyridin-2-yl)methyl]-1'-but-2-ynyl-6-fluoranyl-spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C23H19F2N5O2/c1-2-3-7-29-8-6-23(22(29)32)16-5-4-13(24)9-15(16)21(31)30(23)12-14-10-18-19(27-14)11-17(25)20(26)28-18/h4-5,9-11,27H,6-8,12H2,1H3,(H2,26,28)/t23-/m0/s1
InChIKey InChI 1.06 ZGRIZLDGBRZWGC-QHCPKHFHSA-N
SMILES_CANONICAL CACTVS 3.385 CC#CCN1CC[C@@]2(N(Cc3[nH]c4cc(F)c(N)nc4c3)C(=O)c5cc(F)ccc25)C1=O
SMILES CACTVS 3.385 CC#CCN1CC[C]2(N(Cc3[nH]c4cc(F)c(N)nc4c3)C(=O)c5cc(F)ccc25)C1=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC#CCN1CC[C@@]2(C1=O)c3ccc(cc3C(=O)N2Cc4cc5c([nH]4)cc(c(n5)N)F)F
SMILES OpenEye OEToolkits 2.0.7 CC#CCN1CCC2(C1=O)c3ccc(cc3C(=O)N2Cc4cc5c([nH]4)cc(c(n5)N)F)F
Chemical Database Mapping
Database Reference ID
PubChem 167507156
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