4-[2-chloro-4-[[5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-pyrrolidin-3-ylpiperazine-1-carboxamide

C28H31ClF3N9O3 — CID 155098240

IUPAC4-[2-chloro-4-[[5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-pyrrolidin-3-ylpiperazine-1-carboxamide
SMILESCn1c(-c2cn(C3CC3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)NC3CCNC3)CC2)c(Cl)c1
InChIInChI=1S/C28H31ClF3N9O3/c1-38-22(20-15-41(18-3-4-18)37-23(20)28(30,31)32)14-34-24(38)25(42)35-16-2-5-19(21(29)12-16)26(43)39-8-10-40(11-9-39)27(44)36-17-6-7-33-13-17/h2,5,12,14-15,17-18,33H,3-4,6-11,13H2,1H3,(H,35,42)(H,36,44)
InChIKeyMUCYOZIPJRXVFN-UHFFFAOYSA-N
MW634.06 g/mol
LogP3.37
Rot. Bonds6

About 4-[2-chloro-4-[[5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-pyrrolidin-3-ylpiperazine-1-carboxamide

4-[2-chloro-4-[[5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-pyrrolidin-3-ylpiperazine-1-carboxamide (PubChem CID 155098240) has the molecular formula C28H31ClF3N9O3 and a molecular weight of 634.06 g/mol. Its IUPAC name is 4-[2-chloro-4-[[5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-pyrrolidin-3-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-chloro-4-[[5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-pyrrolidin-3-ylpiperazine-1-carboxamide
PubChem CID155098240
Molecular FormulaC28H31ClF3N9O3
Molecular Weight634.06 g/mol
Exact Mass633.22
IUPAC Name4-[2-chloro-4-[[5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-pyrrolidin-3-ylpiperazine-1-carboxamide
SMILESCn1c(-c2cn(C3CC3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)NC3CCNC3)CC2)c(Cl)c1
InChIInChI=1S/C28H31ClF3N9O3/c1-38-22(20-15-41(18-3-4-18)37-23(20)28(30,31)32)14-34-24(38)25(42)35-16-2-5-19(21(29)12-16)26(43)39-8-10-40(11-9-39)27(44)36-17-6-7-33-13-17/h2,5,12,14-15,17-18,33H,3-4,6-11,13H2,1H3,(H,35,42)(H,36,44)
InChIKeyMUCYOZIPJRXVFN-UHFFFAOYSA-N
XLogP3.37
TPSA129.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.06
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[2-chloro-4-[[5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-pyrrolidin-3-ylpiperazine-1-carboxamide with MolForge

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Related Compounds

N-[4-[4-(azetidine-2-carbonyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
CID 155098880
N-[3-chloro-4-[4-[(2S)-pyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;hydrochloride
CID 155098503
N-(azetidin-3-yl)-4-[2-chloro-4-[[5-[1-ethenyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxamide
CID 155098537
(1S,5R)-6-[[2-chloro-4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-pyrrolidin-3-yl-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 155614937
N-[3-chloro-4-[4-(2-methylpyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
CID 155098886
4-[4-[[5-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]-N-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide
CID 155119248
N-[4-[(3-aminocyclobutyl)carbamoyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
CID 155098272
N-(3-aminocyclobutyl)-4-[2-chloro-4-[[5-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxamide;hydrochloride
CID 155098611
N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;hydrochloride
CID 155098899
N-[4-[(4-aminocyclohexyl)carbamoyl]-3-chlorophenyl]-5-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
CID 155120524
N-[4-[(3-aminocyclobutyl)carbamoyl]-3-chlorophenyl]-5-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;hydrochloride
CID 155098485
5-[1-but-3-yn-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide
CID 155098492

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[[5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-pyrrolidin-3-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-chloro-4-[[5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-pyrrolidin-3-ylpiperazine-1-carboxamide (CID 155098240) is 4-[2-chloro-4-[[5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-pyrrolidin-3-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-chloro-4-[[5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-pyrrolidin-3-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-chloro-4-[[5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-pyrrolidin-3-ylpiperazine-1-carboxamide is Cn1c(-c2cn(C3CC3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)NC3CCNC3)CC2)c(Cl)c1.
What is the InChIKey of 4-[2-chloro-4-[[5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-pyrrolidin-3-ylpiperazine-1-carboxamide?
The InChIKey is MUCYOZIPJRXVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF3N9O3/c1-38-22(20-15-41(18-3-4-18)37-23(20)28(30,31)32)14-34-24(38)25(42)35-16-2-5-19(21(29)12-16)26(43)39-8-10-40(11-9-39)27(44)36-17-6-7-33-13-17/h2,5,12,14-15,17-18,33H,3-4,6-11,13H2,1H3,(H,35,42)(H,36,44).
What are the key properties of 4-[2-chloro-4-[[5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-pyrrolidin-3-ylpiperazine-1-carboxamide?
4-[2-chloro-4-[[5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-pyrrolidin-3-ylpiperazine-1-carboxamide has a molecular weight of 634.06 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[[5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-pyrrolidin-3-ylpiperazine-1-carboxamide is sourced from PubChem (CID 155098240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).