ISDA: 9SZ4

A1JSA
ACT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JSA

IUPAC Name: 1-[2-[[4-[5-[3,3-bis(fluoranyl)pyrrolidin-1-yl]pyridin-3-yl]-1,2,3-triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]-~{N}-(cyclobutylmethyl)methanamine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc2nc(Cn3cc(-c4cncc(N5CCCC5)c4)nn3)cn2cc1CNCC1CCC1

InChI: InChI=1S/C25H30N8/c1-2-9-31(8-1)23-10-21(13-27-14-23)24-18-33(30-29-24)17-22-16-32-15-20(6-7-25(32)28-22)12-26-11-19-4-3-5-19/h6-7,10,13-16,18-19,26H,1-5,8-9,11-12,17H2

InChI Key: FLQPPKVNBQHNDD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C25 H28 F2 N8

Molecular weight: 478.540

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 8

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-[2-[[4-[5-[3,3-bis(fluoranyl)pyrrolidin-1-yl]pyridin-3-yl]-1,2,3-triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]-~{N}-(cyclobutylmethyl)methanamine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H28F2N8/c26-25(27)6-7-33(17-25)22-8-20(11-29-12-22)23-16-35(32-31-23)15-21-14-34-13-19(4-5-24(34)30-21)10-28-9-18-2-1-3-18/h4-5,8,11-14,16,18,28H,1-3,6-7,9-10,15,17H2
InChIKey	InChI	1.06	YOJASMNWXFIMES-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC1(F)CCN(C1)c2cncc(c2)c3cn(Cc4cn5cc(CNCC6CCC6)ccc5n4)nn3
SMILES	CACTVS	3.385	FC1(F)CCN(C1)c2cncc(c2)c3cn(Cc4cn5cc(CNCC6CCC6)ccc5n4)nn3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2nc(cn2cc1CNCC3CCC3)Cn4cc(nn4)c5cc(cnc5)N6CCC(C6)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc2nc(cn2cc1CNCC3CCC3)Cn4cc(nn4)c5cc(cnc5)N6CCC(C6)(F)F

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