1-[2-chloro-4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]piperidine-4-carboxamide

C30H31ClF4N6O4 — CID 156807645

IUPAC1-[2-chloro-4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
SMILESCn1c(-c2ccc(OC(F)F)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCC(C(=O)NC[C@H]3CCNC3)CC2)c(Cl)c1
InChIInChI=1S/C30H31ClF4N6O4/c1-40-22(20-4-5-23(45-30(34)35)25(33)24(20)32)15-37-26(40)28(43)39-18-2-3-19(21(31)12-18)29(44)41-10-7-17(8-11-41)27(42)38-14-16-6-9-36-13-16/h2-5,12,15-17,30,36H,6-11,13-14H2,1H3,(H,38,42)(H,39,43)/t16-/m0/s1
InChIKeyGWCFBLFWVOJKPV-INIZCTEOSA-N
MW651.06 g/mol
LogP4.45
Rot. Bonds9

About 1-[2-chloro-4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]piperidine-4-carboxamide

1-[2-chloro-4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]piperidine-4-carboxamide (PubChem CID 156807645) has the molecular formula C30H31ClF4N6O4 and a molecular weight of 651.06 g/mol. Its IUPAC name is 1-[2-chloro-4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-chloro-4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
PubChem CID156807645
Molecular FormulaC30H31ClF4N6O4
Molecular Weight651.06 g/mol
Exact Mass650.20
IUPAC Name1-[2-chloro-4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
SMILESCn1c(-c2ccc(OC(F)F)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCC(C(=O)NC[C@H]3CCNC3)CC2)c(Cl)c1
InChIInChI=1S/C30H31ClF4N6O4/c1-40-22(20-4-5-23(45-30(34)35)25(33)24(20)32)15-37-26(40)28(43)39-18-2-3-19(21(31)12-18)29(44)41-10-7-17(8-11-41)27(42)38-14-16-6-9-36-13-16/h2-5,12,15-17,30,36H,6-11,13-14H2,1H3,(H,38,42)(H,39,43)/t16-/m0/s1
InChIKeyGWCFBLFWVOJKPV-INIZCTEOSA-N
XLogP4.45
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.06
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[2-chloro-4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-chloro-4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]piperidine-4-carboxamide (CID 156807645) is 1-[2-chloro-4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-chloro-4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-chloro-4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]piperidine-4-carboxamide is Cn1c(-c2ccc(OC(F)F)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCC(C(=O)NC[C@H]3CCNC3)CC2)c(Cl)c1.
What is the InChIKey of 1-[2-chloro-4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]piperidine-4-carboxamide?
The InChIKey is GWCFBLFWVOJKPV-INIZCTEOSA-N. The full InChI is InChI=1S/C30H31ClF4N6O4/c1-40-22(20-4-5-23(45-30(34)35)25(33)24(20)32)15-37-26(40)28(43)39-18-2-3-19(21(31)12-18)29(44)41-10-7-17(8-11-41)27(42)38-14-16-6-9-36-13-16/h2-5,12,15-17,30,36H,6-11,13-14H2,1H3,(H,38,42)(H,39,43)/t16-/m0/s1.
What are the key properties of 1-[2-chloro-4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]piperidine-4-carboxamide?
1-[2-chloro-4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]piperidine-4-carboxamide has a molecular weight of 651.06 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 156807645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).