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

C29H30F5N7O2 — CID 143218025

IUPACN-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(6-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
SMILESCc1cnc2[nH]c(=O)n(C3CCN(C(=O)N[C@@H]4CC[C@@H](c5cccc(F)c5F)Cn5c(CC(F)(F)F)cnc54)CC3)c2c1
InChIInChI=1S/C29H30F5N7O2/c1-16-11-23-25(35-13-16)38-28(43)41(23)18-7-9-39(10-8-18)27(42)37-22-6-5-17(20-3-2-4-21(30)24(20)31)15-40-19(12-29(32,33)34)14-36-26(22)40/h2-4,11,13-14,17-18,22H,5-10,12,15H2,1H3,(H,37,42)(H,35,38,43)/t17-,22-/m1/s1
InChIKeyOIIAWZLDMULOQT-VGOFRKELSA-N
MW603.60 g/mol
LogP5.28
Rot. Bonds4

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

N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(6-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (PubChem CID 143218025) has the molecular formula C29H30F5N7O2 and a molecular weight of 603.60 g/mol. Its IUPAC name is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(6-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(6-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
PubChem CID143218025
Molecular FormulaC29H30F5N7O2
Molecular Weight603.60 g/mol
Exact Mass603.24
IUPAC NameN-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(6-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
SMILESCc1cnc2[nH]c(=O)n(C3CCN(C(=O)N[C@@H]4CC[C@@H](c5cccc(F)c5F)Cn5c(CC(F)(F)F)cnc54)CC3)c2c1
InChIInChI=1S/C29H30F5N7O2/c1-16-11-23-25(35-13-16)38-28(43)41(23)18-7-9-39(10-8-18)27(42)37-22-6-5-17(20-3-2-4-21(30)24(20)31)15-40-19(12-29(32,33)34)14-36-26(22)40/h2-4,11,13-14,17-18,22H,5-10,12,15H2,1H3,(H,37,42)(H,35,38,43)/t17-,22-/m1/s1
InChIKeyOIIAWZLDMULOQT-VGOFRKELSA-N
XLogP5.28
TPSA100.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.60
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(6-methyl-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-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(6-methyl-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-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(6-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (CID 143218025) is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(6-methyl-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-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(6-methyl-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-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(6-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is Cc1cnc2[nH]c(=O)n(C3CCN(C(=O)N[C@@H]4CC[C@@H](c5cccc(F)c5F)Cn5c(CC(F)(F)F)cnc54)CC3)c2c1.
What is the InChIKey of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(6-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The InChIKey is OIIAWZLDMULOQT-VGOFRKELSA-N. The full InChI is InChI=1S/C29H30F5N7O2/c1-16-11-23-25(35-13-16)38-28(43)41(23)18-7-9-39(10-8-18)27(42)37-22-6-5-17(20-3-2-4-21(30)24(20)31)15-40-19(12-29(32,33)34)14-36-26(22)40/h2-4,11,13-14,17-18,22H,5-10,12,15H2,1H3,(H,37,42)(H,35,38,43)/t17-,22-/m1/s1.
What are the key properties of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(6-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(6-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide has a molecular weight of 603.60 g/mol, XLogP of 5.28, 4 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-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(6-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 143218025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).