[(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone

C25H24ClN5O — CID 118127084

IUPAC[(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(C(=O)N2CC[C@H](C)[C@H]2c2nc3cc(Cl)c(C)cc3[nH]2)c(-c2ncccn2)c1
InChIInChI=1S/C25H24ClN5O/c1-14-5-6-17(18(11-14)23-27-8-4-9-28-23)25(32)31-10-7-15(2)22(31)24-29-20-12-16(3)19(26)13-21(20)30-24/h4-6,8-9,11-13,15,22H,7,10H2,1-3H3,(H,29,30)/t15-,22-/m0/s1
InChIKeyBHENNGIUMKGHJN-NYHFZMIOSA-N
MW445.95 g/mol
LogP5.51
Rot. Bonds3

About [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone

[(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 118127084) has the molecular formula C25H24ClN5O and a molecular weight of 445.95 g/mol. Its IUPAC name is [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone
PubChem CID118127084
Molecular FormulaC25H24ClN5O
Molecular Weight445.95 g/mol
Exact Mass445.17
IUPAC Name[(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(C(=O)N2CC[C@H](C)[C@H]2c2nc3cc(Cl)c(C)cc3[nH]2)c(-c2ncccn2)c1
InChIInChI=1S/C25H24ClN5O/c1-14-5-6-17(18(11-14)23-27-8-4-9-28-23)25(32)31-10-7-15(2)22(31)24-29-20-12-16(3)19(26)13-21(20)30-24/h4-6,8-9,11-13,15,22H,7,10H2,1-3H3,(H,29,30)/t15-,22-/m0/s1
InChIKeyBHENNGIUMKGHJN-NYHFZMIOSA-N
XLogP5.51
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 118127466
[(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(4-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 118127569
[(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone
CID 118127025
[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
CID 118128181
[2-[5-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 118677182
[2-(1H-imidazol-2-yl)phenyl]-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 95897284
[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 118127754
(3,4-dichlorophenyl)-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 108756872
(4-methyl-2-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone
CID 159879394
ethyl 1-(5-chloro-6-methyl-1H-benzimidazol-2-yl)piperidine-4-carboxylate
CID 70654030
[5-(2-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
CID 118128228
4-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-1H-quinolin-2-one
CID 94876669

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone (CID 118127084) is [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone is Cc1ccc(C(=O)N2CC[C@H](C)[C@H]2c2nc3cc(Cl)c(C)cc3[nH]2)c(-c2ncccn2)c1.
What is the InChIKey of [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is BHENNGIUMKGHJN-NYHFZMIOSA-N. The full InChI is InChI=1S/C25H24ClN5O/c1-14-5-6-17(18(11-14)23-27-8-4-9-28-23)25(32)31-10-7-15(2)22(31)24-29-20-12-16(3)19(26)13-21(20)30-24/h4-6,8-9,11-13,15,22H,7,10H2,1-3H3,(H,29,30)/t15-,22-/m0/s1.
What are the key properties of [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone?
[(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 445.95 g/mol, XLogP of 5.51, 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-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 118127084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).