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

C29H35F2N7O3 — CID 11577752

IUPAC(3S,6R)-N-(cyclopropylmethyl)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide
SMILESO=C(NCC1CC1)N1C[C@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@@H](c2cccc(F)c2F)C1
InChIInChI=1S/C29H35F2N7O3/c30-23-4-1-3-22(25(23)31)19-8-9-20(17-37(16-19)27(39)33-15-18-6-7-18)34-28(40)36-13-10-21(11-14-36)38-24-5-2-12-32-26(24)35-29(38)41/h1-5,12,18-21H,6-11,13-17H2,(H,33,39)(H,34,40)(H,32,35,41)/t19-,20-/m1/s1
InChIKeyHXIAGXQKPAIXDS-WOJBJXKFSA-N
MW567.64 g/mol
LogP3.72
Rot. Bonds5

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

(3S,6R)-N-(cyclopropylmethyl)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide (PubChem CID 11577752) has the molecular formula C29H35F2N7O3 and a molecular weight of 567.64 g/mol. Its IUPAC name is (3S,6R)-N-(cyclopropylmethyl)-3-(2,3-difluorophenyl)-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)-N-(cyclopropylmethyl)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide
PubChem CID11577752
Molecular FormulaC29H35F2N7O3
Molecular Weight567.64 g/mol
Exact Mass567.28
IUPAC Name(3S,6R)-N-(cyclopropylmethyl)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide
SMILESO=C(NCC1CC1)N1C[C@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@@H](c2cccc(F)c2F)C1
InChIInChI=1S/C29H35F2N7O3/c30-23-4-1-3-22(25(23)31)19-8-9-20(17-37(16-19)27(39)33-15-18-6-7-18)34-28(40)36-13-10-21(11-14-36)38-24-5-2-12-32-26(24)35-29(38)41/h1-5,12,18-21H,6-11,13-17H2,(H,33,39)(H,34,40)(H,32,35,41)/t19-,20-/m1/s1
InChIKeyHXIAGXQKPAIXDS-WOJBJXKFSA-N
XLogP3.72
TPSA115.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.64
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,6R)-N-(cyclopropylmethyl)-3-(2,3-difluorophenyl)-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)-N-(cyclopropylmethyl)-3-(2,3-difluorophenyl)-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)-N-(cyclopropylmethyl)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide (CID 11577752) is (3S,6R)-N-(cyclopropylmethyl)-3-(2,3-difluorophenyl)-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)-N-(cyclopropylmethyl)-3-(2,3-difluorophenyl)-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)-N-(cyclopropylmethyl)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide is O=C(NCC1CC1)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)-N-(cyclopropylmethyl)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide?
The InChIKey is HXIAGXQKPAIXDS-WOJBJXKFSA-N. The full InChI is InChI=1S/C29H35F2N7O3/c30-23-4-1-3-22(25(23)31)19-8-9-20(17-37(16-19)27(39)33-15-18-6-7-18)34-28(40)36-13-10-21(11-14-36)38-24-5-2-12-32-26(24)35-29(38)41/h1-5,12,18-21H,6-11,13-17H2,(H,33,39)(H,34,40)(H,32,35,41)/t19-,20-/m1/s1.
What are the key properties of (3S,6R)-N-(cyclopropylmethyl)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide?
(3S,6R)-N-(cyclopropylmethyl)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide has a molecular weight of 567.64 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-N-(cyclopropylmethyl)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide is sourced from PubChem (CID 11577752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).