N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxamide

C30H31ClF2N6O4 — CID 156807568

IUPACN-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxamide
SMILESCOc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(C(=O)NC5[C@H]6CNC[C@@H]56)CC4)c(Cl)c3)n2C)c(F)c1F
InChIInChI=1S/C30H31ClF2N6O4/c1-38-22(18-5-6-23(43-2)25(33)24(18)32)14-35-27(38)29(41)36-16-3-4-17(21(31)11-16)30(42)39-9-7-15(8-10-39)28(40)37-26-19-12-34-13-20(19)26/h3-6,11,14-15,19-20,26,34H,7-10,12-13H2,1-2H3,(H,36,41)(H,37,40)/t19-,20+,26?
InChIKeyPZDVFWFUHMBXSE-NJEHHLDASA-N
MW613.07 g/mol
LogP3.47
Rot. Bonds7

About N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxamide

N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxamide (PubChem CID 156807568) has the molecular formula C30H31ClF2N6O4 and a molecular weight of 613.07 g/mol. Its IUPAC name is N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxamide
PubChem CID156807568
Molecular FormulaC30H31ClF2N6O4
Molecular Weight613.07 g/mol
Exact Mass612.21
IUPAC NameN-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxamide
SMILESCOc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(C(=O)NC5[C@H]6CNC[C@@H]56)CC4)c(Cl)c3)n2C)c(F)c1F
InChIInChI=1S/C30H31ClF2N6O4/c1-38-22(18-5-6-23(43-2)25(33)24(18)32)14-35-27(38)29(41)36-16-3-4-17(21(31)11-16)30(42)39-9-7-15(8-10-39)28(40)37-26-19-12-34-13-20(19)26/h3-6,11,14-15,19-20,26,34H,7-10,12-13H2,1-2H3,(H,36,41)(H,37,40)/t19-,20+,26?
InChIKeyPZDVFWFUHMBXSE-NJEHHLDASA-N
XLogP3.47
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.07
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxamide?
The IUPAC name of N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxamide (CID 156807568) is N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxamide?
The canonical SMILES for N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxamide is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(C(=O)NC5[C@H]6CNC[C@@H]56)CC4)c(Cl)c3)n2C)c(F)c1F.
What is the InChIKey of N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxamide?
The InChIKey is PZDVFWFUHMBXSE-NJEHHLDASA-N. The full InChI is InChI=1S/C30H31ClF2N6O4/c1-38-22(18-5-6-23(43-2)25(33)24(18)32)14-35-27(38)29(41)36-16-3-4-17(21(31)11-16)30(42)39-9-7-15(8-10-39)28(40)37-26-19-12-34-13-20(19)26/h3-6,11,14-15,19-20,26,34H,7-10,12-13H2,1-2H3,(H,36,41)(H,37,40)/t19-,20+,26?.
What are the key properties of N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxamide?
N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxamide has a molecular weight of 613.07 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxamide is sourced from PubChem (CID 156807568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).