cyclohexyl-[(4S)-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]azepan-1-yl]methanone

C24H31N5O — CID 130434277

IUPACcyclohexyl-[(4S)-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]azepan-1-yl]methanone
SMILESO=C(C1CCCCC1)N1CCC[C@H](Cn2cnc3cc(-c4cn[nH]c4)ccc32)CC1
InChIInChI=1S/C24H31N5O/c30-24(19-6-2-1-3-7-19)28-11-4-5-18(10-12-28)16-29-17-25-22-13-20(8-9-23(22)29)21-14-26-27-15-21/h8-9,13-15,17-19H,1-7,10-12,16H2,(H,26,27)/t18-/m0/s1
InChIKeyGLWPQONQSLKTFH-SFHVURJKSA-N
MW405.55 g/mol
LogP4.64
Rot. Bonds4

About cyclohexyl-[(4S)-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]azepan-1-yl]methanone

cyclohexyl-[(4S)-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]azepan-1-yl]methanone (PubChem CID 130434277) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is cyclohexyl-[(4S)-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]azepan-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[(4S)-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]azepan-1-yl]methanone
PubChem CID130434277
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC Namecyclohexyl-[(4S)-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]azepan-1-yl]methanone
SMILESO=C(C1CCCCC1)N1CCC[C@H](Cn2cnc3cc(-c4cn[nH]c4)ccc32)CC1
InChIInChI=1S/C24H31N5O/c30-24(19-6-2-1-3-7-19)28-11-4-5-18(10-12-28)16-29-17-25-22-13-20(8-9-23(22)29)21-14-26-27-15-21/h8-9,13-15,17-19H,1-7,10-12,16H2,(H,26,27)/t18-/m0/s1
InChIKeyGLWPQONQSLKTFH-SFHVURJKSA-N
XLogP4.64
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopentyl-[4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]azepan-1-yl]methanone
CID 118674355
1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole
CID 118682973
2,2-dimethyl-1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]propan-1-one
CID 118682900
cyclohexyl-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone;cyclohexyl-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone;2,2-dimethyl-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one;1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 157083586
cyclopentyl-[4-[4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]methanone
CID 169094718
[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 118682966
cyclohexyl-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]methanone;2-phenyl-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]ethanone;phenyl-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]methanone;3-phenyl-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]propan-1-one
CID 158611608
1-[[(3S,5R)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole
CID 118674389
2,2-dimethyl-1-[2-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
CID 118674393
3-(4-fluorophenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 118685294
1-[(1-cyclohexylsulfonylpiperidin-4-yl)methyl]-5-(1H-pyrazol-4-yl)indole
CID 118683173
cyclohexyl-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]methanone
CID 90492732

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[(4S)-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]azepan-1-yl]methanone?
The IUPAC name of cyclohexyl-[(4S)-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]azepan-1-yl]methanone (CID 130434277) is cyclohexyl-[(4S)-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]azepan-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[(4S)-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]azepan-1-yl]methanone?
The canonical SMILES for cyclohexyl-[(4S)-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]azepan-1-yl]methanone is O=C(C1CCCCC1)N1CCC[C@H](Cn2cnc3cc(-c4cn[nH]c4)ccc32)CC1.
What is the InChIKey of cyclohexyl-[(4S)-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]azepan-1-yl]methanone?
The InChIKey is GLWPQONQSLKTFH-SFHVURJKSA-N. The full InChI is InChI=1S/C24H31N5O/c30-24(19-6-2-1-3-7-19)28-11-4-5-18(10-12-28)16-29-17-25-22-13-20(8-9-23(22)29)21-14-26-27-15-21/h8-9,13-15,17-19H,1-7,10-12,16H2,(H,26,27)/t18-/m0/s1.
What are the key properties of cyclohexyl-[(4S)-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]azepan-1-yl]methanone?
cyclohexyl-[(4S)-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]azepan-1-yl]methanone has a molecular weight of 405.55 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[(4S)-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]azepan-1-yl]methanone is sourced from PubChem (CID 130434277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).