[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone

C23H23N5O — CID 118682966

IUPAC[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
SMILESC[C@H]1CC(Cn2cnc3cc(-c4cn[nH]c4)ccc32)CN1C(=O)c1ccccc1
InChIInChI=1S/C23H23N5O/c1-16-9-17(14-28(16)23(29)18-5-3-2-4-6-18)13-27-15-24-21-10-19(7-8-22(21)27)20-11-25-26-12-20/h2-8,10-12,15-17H,9,13-14H2,1H3,(H,25,26)/t16-,17?/m0/s1
InChIKeyXVKSAQPHWOIGHF-BHWOMJMDSA-N
MW385.47 g/mol
LogP3.98
Rot. Bonds4

About [(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone

[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone (PubChem CID 118682966) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is [(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
PubChem CID118682966
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
SMILESC[C@H]1CC(Cn2cnc3cc(-c4cn[nH]c4)ccc32)CN1C(=O)c1ccccc1
InChIInChI=1S/C23H23N5O/c1-16-9-17(14-28(16)23(29)18-5-3-2-4-6-18)13-27-15-24-21-10-19(7-8-22(21)27)20-11-25-26-12-20/h2-8,10-12,15-17H,9,13-14H2,1H3,(H,25,26)/t16-,17?/m0/s1
InChIKeyXVKSAQPHWOIGHF-BHWOMJMDSA-N
XLogP3.98
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone?
The IUPAC name of [(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone (CID 118682966) is [(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone.
What is the SMILES notation for [(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone?
The canonical SMILES for [(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone is C[C@H]1CC(Cn2cnc3cc(-c4cn[nH]c4)ccc32)CN1C(=O)c1ccccc1.
What is the InChIKey of [(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone?
The InChIKey is XVKSAQPHWOIGHF-BHWOMJMDSA-N. The full InChI is InChI=1S/C23H23N5O/c1-16-9-17(14-28(16)23(29)18-5-3-2-4-6-18)13-27-15-24-21-10-19(7-8-22(21)27)20-11-25-26-12-20/h2-8,10-12,15-17H,9,13-14H2,1H3,(H,25,26)/t16-,17?/m0/s1.
What are the key properties of [(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone?
[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone has a molecular weight of 385.47 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 118682966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).