[(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

C24H21ClF2N4OS — CID 118127378

IUPAC[(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CC[C@H](C)[C@H]2c2nc3c(C)c(Cl)ccc3[nH]2)c(-c2cc(F)cc(F)c2)s1
InChIInChI=1S/C24H21ClF2N4OS/c1-11-6-7-31(21(11)23-29-18-5-4-17(25)12(2)19(18)30-23)24(32)20-22(33-13(3)28-20)14-8-15(26)10-16(27)9-14/h4-5,8-11,21H,6-7H2,1-3H3,(H,29,30)/t11-,21-/m0/s1
InChIKeyFDXRERSZBCJENM-MQJDWESPSA-N
MW486.98 g/mol
LogP6.46
Rot. Bonds3

About [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

[(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 118127378) has the molecular formula C24H21ClF2N4OS and a molecular weight of 486.98 g/mol. Its IUPAC name is [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID118127378
Molecular FormulaC24H21ClF2N4OS
Molecular Weight486.98 g/mol
Exact Mass486.11
IUPAC Name[(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CC[C@H](C)[C@H]2c2nc3c(C)c(Cl)ccc3[nH]2)c(-c2cc(F)cc(F)c2)s1
InChIInChI=1S/C24H21ClF2N4OS/c1-11-6-7-31(21(11)23-29-18-5-4-17(25)12(2)19(18)30-23)24(32)20-22(33-13(3)28-20)14-8-15(26)10-16(27)9-14/h4-5,8-11,21H,6-7H2,1-3H3,(H,29,30)/t11-,21-/m0/s1
InChIKeyFDXRERSZBCJENM-MQJDWESPSA-N
XLogP6.46
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.98
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 118127378) is [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2CC[C@H](C)[C@H]2c2nc3c(C)c(Cl)ccc3[nH]2)c(-c2cc(F)cc(F)c2)s1.
What is the InChIKey of [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is FDXRERSZBCJENM-MQJDWESPSA-N. The full InChI is InChI=1S/C24H21ClF2N4OS/c1-11-6-7-31(21(11)23-29-18-5-4-17(25)12(2)19(18)30-23)24(32)20-22(33-13(3)28-20)14-8-15(26)10-16(27)9-14/h4-5,8-11,21H,6-7H2,1-3H3,(H,29,30)/t11-,21-/m0/s1.
What are the key properties of [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 486.98 g/mol, XLogP of 6.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 118127378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).