Structural Complex
Chemical ID: A1CHQ
IUPAC Name: (6M)-N-[(1R,2R)-2-(pyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(N[C@@H]1c2ccccc2C[C@H]1N1CCCC1)c1ccc(-c2ccnc3[nH]ccc23)nc1
InChI: InChI=1S/C26H25N5O/c32-26(18-7-8-22(29-16-18)20-9-11-27-25-21(20)10-12-28-25)30-24-19-6-2-1-5-17(19)15-23(24)31-13-3-4-14-31/h1-2,5-12,16,23-24H,3-4,13-15H2,(H,27,28)(H,30,32)/t23-,24-/m1/s1
InChI Key: YXSWSKFLTNJZEO-DNQXCXABSA-N
Physiochemical Descriptor:
Formula: C26 H25 N5 O
Molecular weight: 423.510
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 2
Rotatable Bonds: 4
Heavy Atoms: 32
Systematic name
Program Version Descriptor
ACDLabs 14.52 (6M)-N-[(1R,2R)-2-(pyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide
OpenEye OEToolkits 3.1.0.0 ~{N}-[(1~{R},2~{R})-2-pyrrolidin-1-yl-2,3-dihydro-1~{H}-inden-1-yl]-6-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(NC1c2ccccc2CC1N1CCCC1)c1ccc(nc1)c1ccnc2[NH]ccc21
InChI InChI 1.06 InChI=1S/C26H25N5O/c32-26(18-7-8-22(29-16-18)20-9-11-27-25-21(20)10-12-28-25)30-24-19-6-2-1-5-17(19)15-23(24)31-13-3-4-14-31/h1-2,5-12,16,23-24H,3-4,13-15H2,(H,27,28)(H,30,32)/t23-,24-/m1/s1
InChIKey InChI 1.06 YXSWSKFLTNJZEO-DNQXCXABSA-N
SMILES_CANONICAL CACTVS 3.385 O=C(N[C@H]1[C@@H](Cc2ccccc12)N3CCCC3)c4ccc(nc4)c5ccnc6[nH]ccc56
SMILES CACTVS 3.385 O=C(N[CH]1[CH](Cc2ccccc12)N3CCCC3)c4ccc(nc4)c5ccnc6[nH]ccc56
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1ccc2c(c1)C[C@H]([C@@H]2NC(=O)c3ccc(nc3)c4ccnc5c4cc[nH]5)N6CCCC6
SMILES OpenEye OEToolkits 3.1.0.0 c1ccc2c(c1)CC(C2NC(=O)c3ccc(nc3)c4ccnc5c4cc[nH]5)N6CCCC6
Chemical Database Mapping
Database Reference ID
PubChem 164603520
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