[(2S)-2-[1-(cyclopropylmethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone

C32H34FN3O — CID 118127572

IUPAC[(2S)-2-[1-(cyclopropylmethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone
SMILESCc1ccc(-c2cccc(F)c2)c(C(=O)N2CCC[C@@]2(C)c2nc3cc(C)c(C)cc3n2CC2CC2)c1
InChIInChI=1S/C32H34FN3O/c1-20-9-12-26(24-7-5-8-25(33)18-24)27(15-20)30(37)36-14-6-13-32(36,4)31-34-28-16-21(2)22(3)17-29(28)35(31)19-23-10-11-23/h5,7-9,12,15-18,23H,6,10-11,13-14,19H2,1-4H3/t32-/m0/s1
InChIKeyPBNXJCYPBKTIRD-YTTGMZPUSA-N
MW495.64 g/mol
LogP7.33
Rot. Bonds5

About [(2S)-2-[1-(cyclopropylmethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone

[(2S)-2-[1-(cyclopropylmethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone (PubChem CID 118127572) has the molecular formula C32H34FN3O and a molecular weight of 495.64 g/mol. Its IUPAC name is [(2S)-2-[1-(cyclopropylmethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[1-(cyclopropylmethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone
PubChem CID118127572
Molecular FormulaC32H34FN3O
Molecular Weight495.64 g/mol
Exact Mass495.27
IUPAC Name[(2S)-2-[1-(cyclopropylmethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone
SMILESCc1ccc(-c2cccc(F)c2)c(C(=O)N2CCC[C@@]2(C)c2nc3cc(C)c(C)cc3n2CC2CC2)c1
InChIInChI=1S/C32H34FN3O/c1-20-9-12-26(24-7-5-8-25(33)18-24)27(15-20)30(37)36-14-6-13-32(36,4)31-34-28-16-21(2)22(3)17-29(28)35(31)19-23-10-11-23/h5,7-9,12,15-18,23H,6,10-11,13-14,19H2,1-4H3/t32-/m0/s1
InChIKeyPBNXJCYPBKTIRD-YTTGMZPUSA-N
XLogP7.33
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.64
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[1-(cyclopropylmethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone?
The IUPAC name of [(2S)-2-[1-(cyclopropylmethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone (CID 118127572) is [(2S)-2-[1-(cyclopropylmethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone.
What is the SMILES notation for [(2S)-2-[1-(cyclopropylmethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone?
The canonical SMILES for [(2S)-2-[1-(cyclopropylmethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone is Cc1ccc(-c2cccc(F)c2)c(C(=O)N2CCC[C@@]2(C)c2nc3cc(C)c(C)cc3n2CC2CC2)c1.
What is the InChIKey of [(2S)-2-[1-(cyclopropylmethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone?
The InChIKey is PBNXJCYPBKTIRD-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H34FN3O/c1-20-9-12-26(24-7-5-8-25(33)18-24)27(15-20)30(37)36-14-6-13-32(36,4)31-34-28-16-21(2)22(3)17-29(28)35(31)19-23-10-11-23/h5,7-9,12,15-18,23H,6,10-11,13-14,19H2,1-4H3/t32-/m0/s1.
What are the key properties of [(2S)-2-[1-(cyclopropylmethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone?
[(2S)-2-[1-(cyclopropylmethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone has a molecular weight of 495.64 g/mol, XLogP of 7.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[1-(cyclopropylmethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone is sourced from PubChem (CID 118127572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).