N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(dimethylamino)ethyl]-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

C30H36F2N8O2 — CID 59722721

IUPACN-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(dimethylamino)ethyl]-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
SMILESCN(C)CCc1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C30H36F2N8O2/c1-37(2)14-10-21-17-34-28-24(9-8-19(18-39(21)28)22-5-3-6-23(31)26(22)32)35-29(41)38-15-11-20(12-16-38)40-25-7-4-13-33-27(25)36-30(40)42/h3-7,13,17,19-20,24H,8-12,14-16,18H2,1-2H3,(H,35,41)(H,33,36,42)/t19-,24-/m1/s1
InChIKeyPNPHABYYBBLRPP-NTKDMRAZSA-N
MW578.67 g/mol
LogP3.97
Rot. Bonds6

About N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-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 59722721) has the molecular formula C30H36F2N8O2 and a molecular weight of 578.67 g/mol. Its IUPAC name is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-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 CID59722721
Molecular FormulaC30H36F2N8O2
Molecular Weight578.67 g/mol
Exact Mass578.29
IUPAC NameN-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(dimethylamino)ethyl]-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
SMILESCN(C)CCc1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C30H36F2N8O2/c1-37(2)14-10-21-17-34-28-24(9-8-19(18-39(21)28)22-5-3-6-23(31)26(22)32)35-29(41)38-15-11-20(12-16-38)40-25-7-4-13-33-27(25)36-30(40)42/h3-7,13,17,19-20,24H,8-12,14-16,18H2,1-2H3,(H,35,41)(H,33,36,42)/t19-,24-/m1/s1
InChIKeyPNPHABYYBBLRPP-NTKDMRAZSA-N
XLogP3.97
TPSA104.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.67
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-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 59722721) is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-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 CN(C)CCc1cnc2n1C[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-[2-(dimethylamino)ethyl]-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 PNPHABYYBBLRPP-NTKDMRAZSA-N. The full InChI is InChI=1S/C30H36F2N8O2/c1-37(2)14-10-21-17-34-28-24(9-8-19(18-39(21)28)22-5-3-6-23(31)26(22)32)35-29(41)38-15-11-20(12-16-38)40-25-7-4-13-33-27(25)36-30(40)42/h3-7,13,17,19-20,24H,8-12,14-16,18H2,1-2H3,(H,35,41)(H,33,36,42)/t19-,24-/m1/s1.
What are the key properties of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-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 578.67 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(dimethylamino)ethyl]-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 59722721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).