N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(1,3-thiazol-2-yl)-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

C29H28F2N8O2S — CID 11721278

IUPACN-[(6S,9R)-6-(2,3-difluorophenyl)-3-(1,3-thiazol-2-yl)-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
SMILESO=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(-c3nccs3)cnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C29H28F2N8O2S/c30-20-4-1-3-19(24(20)31)17-6-7-21(26-34-15-23(38(26)16-17)27-33-11-14-42-27)35-28(40)37-12-8-18(9-13-37)39-22-5-2-10-32-25(22)36-29(39)41/h1-5,10-11,14-15,17-18,21H,6-9,12-13,16H2,(H,35,40)(H,32,36,41)/t17-,21-/m1/s1
InChIKeyUCMJAAYLOOVQGB-DYESRHJHSA-N
MW590.66 g/mol
LogP4.99
Rot. Bonds4

About N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(1,3-thiazol-2-yl)-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-(1,3-thiazol-2-yl)-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 11721278) has the molecular formula C29H28F2N8O2S and a molecular weight of 590.66 g/mol. Its IUPAC name is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(1,3-thiazol-2-yl)-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-(1,3-thiazol-2-yl)-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 CID11721278
Molecular FormulaC29H28F2N8O2S
Molecular Weight590.66 g/mol
Exact Mass590.20
IUPAC NameN-[(6S,9R)-6-(2,3-difluorophenyl)-3-(1,3-thiazol-2-yl)-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
SMILESO=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(-c3nccs3)cnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C29H28F2N8O2S/c30-20-4-1-3-19(24(20)31)17-6-7-21(26-34-15-23(38(26)16-17)27-33-11-14-42-27)35-28(40)37-12-8-18(9-13-37)39-22-5-2-10-32-25(22)36-29(39)41/h1-5,10-11,14-15,17-18,21H,6-9,12-13,16H2,(H,35,40)(H,32,36,41)/t17-,21-/m1/s1
InChIKeyUCMJAAYLOOVQGB-DYESRHJHSA-N
XLogP4.99
TPSA113.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.66
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(1,3-thiazol-2-yl)-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-(1,3-thiazol-2-yl)-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-(1,3-thiazol-2-yl)-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 11721278) is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(1,3-thiazol-2-yl)-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-(1,3-thiazol-2-yl)-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-(1,3-thiazol-2-yl)-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 O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(-c3nccs3)cnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.
What is the InChIKey of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(1,3-thiazol-2-yl)-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 UCMJAAYLOOVQGB-DYESRHJHSA-N. The full InChI is InChI=1S/C29H28F2N8O2S/c30-20-4-1-3-19(24(20)31)17-6-7-21(26-34-15-23(38(26)16-17)27-33-11-14-42-27)35-28(40)37-12-8-18(9-13-37)39-22-5-2-10-32-25(22)36-29(39)41/h1-5,10-11,14-15,17-18,21H,6-9,12-13,16H2,(H,35,40)(H,32,36,41)/t17-,21-/m1/s1.
What are the key properties of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(1,3-thiazol-2-yl)-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-(1,3-thiazol-2-yl)-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 590.66 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(1,3-thiazol-2-yl)-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 11721278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).