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

C27H29F2N7O2 — CID 54581838

IUPACN-[(6S,9R)-6-(2,3-difluorophenyl)-3-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
SMILESCc1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C27H29F2N7O2/c1-16-14-31-25-21(8-7-17(15-35(16)25)19-4-2-5-20(28)23(19)29)32-26(37)34-12-9-18(10-13-34)36-22-6-3-11-30-24(22)33-27(36)38/h2-6,11,14,17-18,21H,7-10,12-13,15H2,1H3,(H,32,37)(H,30,33,38)/t17-,21-/m1/s1
InChIKeyVDDUJICDCVRXSR-DYESRHJHSA-N
MW521.57 g/mol
LogP4.17
Rot. Bonds3

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

N-[(6S,9R)-6-(2,3-difluorophenyl)-3-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (PubChem CID 54581838) has the molecular formula C27H29F2N7O2 and a molecular weight of 521.57 g/mol. Its IUPAC name is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(6S,9R)-6-(2,3-difluorophenyl)-3-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
PubChem CID54581838
Molecular FormulaC27H29F2N7O2
Molecular Weight521.57 g/mol
Exact Mass521.24
IUPAC NameN-[(6S,9R)-6-(2,3-difluorophenyl)-3-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
SMILESCc1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C27H29F2N7O2/c1-16-14-31-25-21(8-7-17(15-35(16)25)19-4-2-5-20(28)23(19)29)32-26(37)34-12-9-18(10-13-34)36-22-6-3-11-30-24(22)33-27(36)38/h2-6,11,14,17-18,21H,7-10,12-13,15H2,1H3,(H,32,37)(H,30,33,38)/t17-,21-/m1/s1
InChIKeyVDDUJICDCVRXSR-DYESRHJHSA-N
XLogP4.17
TPSA100.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (CID 54581838) is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(6S,9R)-6-(2,3-difluorophenyl)-3-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(6S,9R)-6-(2,3-difluorophenyl)-3-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is Cc1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.
What is the InChIKey of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The InChIKey is VDDUJICDCVRXSR-DYESRHJHSA-N. The full InChI is InChI=1S/C27H29F2N7O2/c1-16-14-31-25-21(8-7-17(15-35(16)25)19-4-2-5-20(28)23(19)29)32-26(37)34-12-9-18(10-13-34)36-22-6-3-11-30-24(22)33-27(36)38/h2-6,11,14,17-18,21H,7-10,12-13,15H2,1H3,(H,32,37)(H,30,33,38)/t17-,21-/m1/s1.
What are the key properties of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide has a molecular weight of 521.57 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,9R)-6-(2,3-difluorophenyl)-3-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 54581838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).