(3S,6R)-3-(2,3-difluorophenyl)-N-methyl-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide

C26H31F2N7O3 — CID 11627864

IUPAC(3S,6R)-3-(2,3-difluorophenyl)-N-methyl-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide
SMILESCNC(=O)N1C[C@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@@H](c2cccc(F)c2F)C1
InChIInChI=1S/C26H31F2N7O3/c1-29-24(36)34-14-16(19-4-2-5-20(27)22(19)28)7-8-17(15-34)31-25(37)33-12-9-18(10-13-33)35-21-6-3-11-30-23(21)32-26(35)38/h2-6,11,16-18H,7-10,12-15H2,1H3,(H,29,36)(H,31,37)(H,30,32,38)/t16-,17-/m1/s1
InChIKeyHXJBSZGGOSCKSN-IAGOWNOFSA-N
MW527.58 g/mol
LogP2.94
Rot. Bonds3

About (3S,6R)-3-(2,3-difluorophenyl)-N-methyl-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide

(3S,6R)-3-(2,3-difluorophenyl)-N-methyl-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide (PubChem CID 11627864) has the molecular formula C26H31F2N7O3 and a molecular weight of 527.58 g/mol. Its IUPAC name is (3S,6R)-3-(2,3-difluorophenyl)-N-methyl-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide.

Molecular Properties

Compound Name(3S,6R)-3-(2,3-difluorophenyl)-N-methyl-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide
PubChem CID11627864
Molecular FormulaC26H31F2N7O3
Molecular Weight527.58 g/mol
Exact Mass527.25
IUPAC Name(3S,6R)-3-(2,3-difluorophenyl)-N-methyl-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide
SMILESCNC(=O)N1C[C@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@@H](c2cccc(F)c2F)C1
InChIInChI=1S/C26H31F2N7O3/c1-29-24(36)34-14-16(19-4-2-5-20(27)22(19)28)7-8-17(15-34)31-25(37)33-12-9-18(10-13-33)35-21-6-3-11-30-23(21)32-26(35)38/h2-6,11,16-18H,7-10,12-15H2,1H3,(H,29,36)(H,31,37)(H,30,32,38)/t16-,17-/m1/s1
InChIKeyHXJBSZGGOSCKSN-IAGOWNOFSA-N
XLogP2.94
TPSA115.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,6R)-3-(2,3-difluorophenyl)-N-methyl-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-(2,3-difluorophenyl)-N-methyl-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide?
The IUPAC name of (3S,6R)-3-(2,3-difluorophenyl)-N-methyl-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide (CID 11627864) is (3S,6R)-3-(2,3-difluorophenyl)-N-methyl-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide.
What is the SMILES notation for (3S,6R)-3-(2,3-difluorophenyl)-N-methyl-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide?
The canonical SMILES for (3S,6R)-3-(2,3-difluorophenyl)-N-methyl-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide is CNC(=O)N1C[C@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@@H](c2cccc(F)c2F)C1.
What is the InChIKey of (3S,6R)-3-(2,3-difluorophenyl)-N-methyl-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide?
The InChIKey is HXJBSZGGOSCKSN-IAGOWNOFSA-N. The full InChI is InChI=1S/C26H31F2N7O3/c1-29-24(36)34-14-16(19-4-2-5-20(27)22(19)28)7-8-17(15-34)31-25(37)33-12-9-18(10-13-33)35-21-6-3-11-30-23(21)32-26(35)38/h2-6,11,16-18H,7-10,12-15H2,1H3,(H,29,36)(H,31,37)(H,30,32,38)/t16-,17-/m1/s1.
What are the key properties of (3S,6R)-3-(2,3-difluorophenyl)-N-methyl-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide?
(3S,6R)-3-(2,3-difluorophenyl)-N-methyl-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide has a molecular weight of 527.58 g/mol, XLogP of 2.94, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3-(2,3-difluorophenyl)-N-methyl-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide is sourced from PubChem (CID 11627864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).