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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

C29H32ClF3N8O3 — CID 155098886

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[3-chloro-4-[4-(2-methylpyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
SMILESCn1c(-c2cn(C3CC3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3(C)CCCN3)CC2)c(Cl)c1
InChIInChI=1S/C29H32ClF3N8O3/c1-28(8-3-9-35-28)27(44)40-12-10-39(11-13-40)26(43)19-7-4-17(14-21(19)30)36-25(42)24-34-15-22(38(24)2)20-16-41(18-5-6-18)37-23(20)29(31,32)33/h4,7,14-16,18,35H,3,5-6,8-13H2,1-2H3,(H,36,42)
InChIKeyHQGUFBRWFNYPPR-UHFFFAOYSA-N
MW633.08 g/mol
LogP3.97
Rot. Bonds6

About 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

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 (PubChem CID 155098886) has the molecular formula C29H32ClF3N8O3 and a molecular weight of 633.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(2-methylpyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
PubChem CID155098886
Molecular FormulaC29H32ClF3N8O3
Molecular Weight633.08 g/mol
Exact Mass632.22
IUPAC NameN-[3-chloro-4-[4-(2-methylpyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
SMILESCn1c(-c2cn(C3CC3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3(C)CCCN3)CC2)c(Cl)c1
InChIInChI=1S/C29H32ClF3N8O3/c1-28(8-3-9-35-28)27(44)40-12-10-39(11-13-40)26(43)19-7-4-17(14-21(19)30)36-25(42)24-34-15-22(38(24)2)20-16-41(18-5-6-18)37-23(20)29(31,32)33/h4,7,14-16,18,35H,3,5-6,8-13H2,1-2H3,(H,36,42)
InChIKeyHQGUFBRWFNYPPR-UHFFFAOYSA-N
XLogP3.97
TPSA117.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.08
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(-c2cn(C3CC3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3(C)CCCN3)CC2)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is HQGUFBRWFNYPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF3N8O3/c1-28(8-3-9-35-28)27(44)40-12-10-39(11-13-40)26(43)19-7-4-17(14-21(19)30)36-25(42)24-34-15-22(38(24)2)20-16-41(18-5-6-18)37-23(20)29(31,32)33/h4,7,14-16,18,35H,3,5-6,8-13H2,1-2H3,(H,36,42).
What are the key properties of 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?
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 has a molecular weight of 633.08 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155098886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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