[(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone

C23H23ClN6O2 — CID 118127272

IUPAC[(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1ccc(-n2nccn2)c(C(=O)N2CC[C@H](C)[C@H]2c2nc3cc(Cl)c(C)cc3[nH]2)c1
InChIInChI=1S/C23H23ClN6O2/c1-13-6-9-29(21(13)22-27-18-10-14(2)17(24)12-19(18)28-22)23(31)16-11-15(32-3)4-5-20(16)30-25-7-8-26-30/h4-5,7-8,10-13,21H,6,9H2,1-3H3,(H,27,28)/t13-,21-/m0/s1
InChIKeyCNCDUEDPGAHZTP-ZSEKCTLFSA-N
MW450.93 g/mol
LogP4.34
Rot. Bonds4

About [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone

[(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone (PubChem CID 118127272) has the molecular formula C23H23ClN6O2 and a molecular weight of 450.93 g/mol. Its IUPAC name is [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
PubChem CID118127272
Molecular FormulaC23H23ClN6O2
Molecular Weight450.93 g/mol
Exact Mass450.16
IUPAC Name[(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1ccc(-n2nccn2)c(C(=O)N2CC[C@H](C)[C@H]2c2nc3cc(Cl)c(C)cc3[nH]2)c1
InChIInChI=1S/C23H23ClN6O2/c1-13-6-9-29(21(13)22-27-18-10-14(2)17(24)12-19(18)28-22)23(31)16-11-15(32-3)4-5-20(16)30-25-7-8-26-30/h4-5,7-8,10-13,21H,6,9H2,1-3H3,(H,27,28)/t13-,21-/m0/s1
InChIKeyCNCDUEDPGAHZTP-ZSEKCTLFSA-N
XLogP4.34
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone (CID 118127272) is [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone is COc1ccc(-n2nccn2)c(C(=O)N2CC[C@H](C)[C@H]2c2nc3cc(Cl)c(C)cc3[nH]2)c1.
What is the InChIKey of [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is CNCDUEDPGAHZTP-ZSEKCTLFSA-N. The full InChI is InChI=1S/C23H23ClN6O2/c1-13-6-9-29(21(13)22-27-18-10-14(2)17(24)12-19(18)28-22)23(31)16-11-15(32-3)4-5-20(16)30-25-7-8-26-30/h4-5,7-8,10-13,21H,6,9H2,1-3H3,(H,27,28)/t13-,21-/m0/s1.
What are the key properties of [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone?
[(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 450.93 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118127272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).