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

C23H20F2N4OS — CID 118128026

IUPAC[(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCC[C@@]2(C)c2nc3c(F)c(F)ccc3[nH]2)c(-c2ccccc2)s1
InChIInChI=1S/C23H20F2N4OS/c1-13-26-19(20(31-13)14-7-4-3-5-8-14)21(30)29-12-6-11-23(29,2)22-27-16-10-9-15(24)17(25)18(16)28-22/h3-5,7-10H,6,11-12H2,1-2H3,(H,27,28)/t23-/m0/s1
InChIKeySRIQMAPLMIOZHF-QHCPKHFHSA-N
MW438.50 g/mol
LogP5.42
Rot. Bonds3

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

[(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone (PubChem CID 118128026) has the molecular formula C23H20F2N4OS and a molecular weight of 438.50 g/mol. Its IUPAC name is [(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
PubChem CID118128026
Molecular FormulaC23H20F2N4OS
Molecular Weight438.50 g/mol
Exact Mass438.13
IUPAC Name[(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCC[C@@]2(C)c2nc3c(F)c(F)ccc3[nH]2)c(-c2ccccc2)s1
InChIInChI=1S/C23H20F2N4OS/c1-13-26-19(20(31-13)14-7-4-3-5-8-14)21(30)29-12-6-11-23(29,2)22-27-16-10-9-15(24)17(25)18(16)28-22/h3-5,7-10H,6,11-12H2,1-2H3,(H,27,28)/t23-/m0/s1
InChIKeySRIQMAPLMIOZHF-QHCPKHFHSA-N
XLogP5.42
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.50
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone (CID 118128026) is [(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2CCC[C@@]2(C)c2nc3c(F)c(F)ccc3[nH]2)c(-c2ccccc2)s1.
What is the InChIKey of [(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The InChIKey is SRIQMAPLMIOZHF-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H20F2N4OS/c1-13-26-19(20(31-13)14-7-4-3-5-8-14)21(30)29-12-6-11-23(29,2)22-27-16-10-9-15(24)17(25)18(16)28-22/h3-5,7-10H,6,11-12H2,1-2H3,(H,27,28)/t23-/m0/s1.
What are the key properties of [(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
[(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone has a molecular weight of 438.50 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 118128026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).