(6S,9R)-6-(2,3-difluorophenyl)-N,N-dimethyl-9-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxamide

C29H32F2N8O3 — CID 54583775

IUPAC(6S,9R)-6-(2,3-difluorophenyl)-N,N-dimethyl-9-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxamide
SMILESCN(C)C(=O)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C29H32F2N8O3/c1-36(2)27(40)23-15-33-26-21(9-8-17(16-38(23)26)19-5-3-6-20(30)24(19)31)34-28(41)37-13-10-18(11-14-37)39-22-7-4-12-32-25(22)35-29(39)42/h3-7,12,15,17-18,21H,8-11,13-14,16H2,1-2H3,(H,34,41)(H,32,35,42)/t17-,21-/m1/s1
InChIKeyKCZVCEFNXVMBEO-DYESRHJHSA-N
MW578.62 g/mol
LogP3.57
Rot. Bonds4

About (6S,9R)-6-(2,3-difluorophenyl)-N,N-dimethyl-9-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxamide

(6S,9R)-6-(2,3-difluorophenyl)-N,N-dimethyl-9-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxamide (PubChem CID 54583775) has the molecular formula C29H32F2N8O3 and a molecular weight of 578.62 g/mol. Its IUPAC name is (6S,9R)-6-(2,3-difluorophenyl)-N,N-dimethyl-9-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxamide.

Molecular Properties

Compound Name(6S,9R)-6-(2,3-difluorophenyl)-N,N-dimethyl-9-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxamide
PubChem CID54583775
Molecular FormulaC29H32F2N8O3
Molecular Weight578.62 g/mol
Exact Mass578.26
IUPAC Name(6S,9R)-6-(2,3-difluorophenyl)-N,N-dimethyl-9-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxamide
SMILESCN(C)C(=O)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C29H32F2N8O3/c1-36(2)27(40)23-15-33-26-21(9-8-17(16-38(23)26)19-5-3-6-20(30)24(19)31)34-28(41)37-13-10-18(11-14-37)39-22-7-4-12-32-25(22)35-29(39)42/h3-7,12,15,17-18,21H,8-11,13-14,16H2,1-2H3,(H,34,41)(H,32,35,42)/t17-,21-/m1/s1
InChIKeyKCZVCEFNXVMBEO-DYESRHJHSA-N
XLogP3.57
TPSA121.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.62
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6S,9R)-6-(2,3-difluorophenyl)-N,N-dimethyl-9-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,9R)-6-(2,3-difluorophenyl)-N,N-dimethyl-9-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxamide?
The IUPAC name of (6S,9R)-6-(2,3-difluorophenyl)-N,N-dimethyl-9-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxamide (CID 54583775) is (6S,9R)-6-(2,3-difluorophenyl)-N,N-dimethyl-9-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxamide.
What is the SMILES notation for (6S,9R)-6-(2,3-difluorophenyl)-N,N-dimethyl-9-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxamide?
The canonical SMILES for (6S,9R)-6-(2,3-difluorophenyl)-N,N-dimethyl-9-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxamide is CN(C)C(=O)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.
What is the InChIKey of (6S,9R)-6-(2,3-difluorophenyl)-N,N-dimethyl-9-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxamide?
The InChIKey is KCZVCEFNXVMBEO-DYESRHJHSA-N. The full InChI is InChI=1S/C29H32F2N8O3/c1-36(2)27(40)23-15-33-26-21(9-8-17(16-38(23)26)19-5-3-6-20(30)24(19)31)34-28(41)37-13-10-18(11-14-37)39-22-7-4-12-32-25(22)35-29(39)42/h3-7,12,15,17-18,21H,8-11,13-14,16H2,1-2H3,(H,34,41)(H,32,35,42)/t17-,21-/m1/s1.
What are the key properties of (6S,9R)-6-(2,3-difluorophenyl)-N,N-dimethyl-9-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxamide?
(6S,9R)-6-(2,3-difluorophenyl)-N,N-dimethyl-9-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxamide has a molecular weight of 578.62 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-6-(2,3-difluorophenyl)-N,N-dimethyl-9-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 54583775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).