[(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone

C24H21ClFN5O — CID 118127466

IUPAC[(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1c(Cl)ccc2[nH]c([C@@H]3[C@@H](C)CCN3C(=O)c3cc(F)ccc3-c3ncccn3)nc12
InChIInChI=1S/C24H21ClFN5O/c1-13-8-11-31(21(13)23-29-19-7-6-18(25)14(2)20(19)30-23)24(32)17-12-15(26)4-5-16(17)22-27-9-3-10-28-22/h3-7,9-10,12-13,21H,8,11H2,1-2H3,(H,29,30)/t13-,21-/m0/s1
InChIKeyMNFARHDBPGVJKH-ZSEKCTLFSA-N
MW449.92 g/mol
LogP5.34
Rot. Bonds3

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

[(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 118127466) has the molecular formula C24H21ClFN5O and a molecular weight of 449.92 g/mol. Its IUPAC name is [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
PubChem CID118127466
Molecular FormulaC24H21ClFN5O
Molecular Weight449.92 g/mol
Exact Mass449.14
IUPAC Name[(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1c(Cl)ccc2[nH]c([C@@H]3[C@@H](C)CCN3C(=O)c3cc(F)ccc3-c3ncccn3)nc12
InChIInChI=1S/C24H21ClFN5O/c1-13-8-11-31(21(13)23-29-19-7-6-18(25)14(2)20(19)30-23)24(32)17-12-15(26)4-5-16(17)22-27-9-3-10-28-22/h3-7,9-10,12-13,21H,8,11H2,1-2H3,(H,29,30)/t13-,21-/m0/s1
InChIKeyMNFARHDBPGVJKH-ZSEKCTLFSA-N
XLogP5.34
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.92
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone (CID 118127466) is [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone is Cc1c(Cl)ccc2[nH]c([C@@H]3[C@@H](C)CCN3C(=O)c3cc(F)ccc3-c3ncccn3)nc12.
What is the InChIKey of [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is MNFARHDBPGVJKH-ZSEKCTLFSA-N. The full InChI is InChI=1S/C24H21ClFN5O/c1-13-8-11-31(21(13)23-29-19-7-6-18(25)14(2)20(19)30-23)24(32)17-12-15(26)4-5-16(17)22-27-9-3-10-28-22/h3-7,9-10,12-13,21H,8,11H2,1-2H3,(H,29,30)/t13-,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-fluoro-2-pyrimidin-2-ylphenyl)methanone?
[(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 449.92 g/mol, XLogP of 5.34, 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-fluoro-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 118127466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).