[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone

C24H21ClF3N5O — CID 118127452

IUPAC[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
SMILESCc1ccc(-n2cccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)c1
InChIInChI=1S/C24H21ClF3N5O/c1-14-5-6-20(33-10-4-8-29-33)15(11-14)21(34)32-9-3-7-23(32,2)22-30-18-12-16(24(26,27)28)17(25)13-19(18)31-22/h4-6,8,10-13H,3,7,9H2,1-2H3,(H,30,31)/t23-/m0/s1
InChIKeyNUZVJZMCEKEJIS-QHCPKHFHSA-N
MW487.91 g/mol
LogP5.88
Rot. Bonds3

About [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone

[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone (PubChem CID 118127452) has the molecular formula C24H21ClF3N5O and a molecular weight of 487.91 g/mol. Its IUPAC name is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
PubChem CID118127452
Molecular FormulaC24H21ClF3N5O
Molecular Weight487.91 g/mol
Exact Mass487.14
IUPAC Name[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
SMILESCc1ccc(-n2cccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)c1
InChIInChI=1S/C24H21ClF3N5O/c1-14-5-6-20(33-10-4-8-29-33)15(11-14)21(34)32-9-3-7-23(32,2)22-30-18-12-16(24(26,27)28)17(25)13-19(18)31-22/h4-6,8,10-13H,3,7,9H2,1-2H3,(H,30,31)/t23-/m0/s1
InChIKeyNUZVJZMCEKEJIS-QHCPKHFHSA-N
XLogP5.88
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.91
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
The IUPAC name of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone (CID 118127452) is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone.
What is the SMILES notation for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone is Cc1ccc(-n2cccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)c1.
What is the InChIKey of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
The InChIKey is NUZVJZMCEKEJIS-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H21ClF3N5O/c1-14-5-6-20(33-10-4-8-29-33)15(11-14)21(34)32-9-3-7-23(32,2)22-30-18-12-16(24(26,27)28)17(25)13-19(18)31-22/h4-6,8,10-13H,3,7,9H2,1-2H3,(H,30,31)/t23-/m0/s1.
What are the key properties of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone has a molecular weight of 487.91 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 118127452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).