4-[(S)-(5-bromo-4-fluoro-1H-benzimidazol-2-yl)-(4-methylcyclohexyl)methyl]-1-methylpyrazole-5-carboxamide

C20H23BrFN5O — CID 156624563

IUPAC4-[(S)-(5-bromo-4-fluoro-1H-benzimidazol-2-yl)-(4-methylcyclohexyl)methyl]-1-methylpyrazole-5-carboxamide
SMILESCC1CCC([C@H](c2nc3c(F)c(Br)ccc3[nH]2)c2cnn(C)c2C(N)=O)CC1
InChIInChI=1S/C20H23BrFN5O/c1-10-3-5-11(6-4-10)15(12-9-24-27(2)18(12)19(23)28)20-25-14-8-7-13(21)16(22)17(14)26-20/h7-11,15H,3-6H2,1-2H3,(H2,23,28)(H,25,26)/t10?,11?,15-/m0/s1
InChIKeyPOUKPOUIHJWRLT-NWHVRFAMSA-N
MW448.34 g/mol
LogP4.26
Rot. Bonds4

About 4-[(S)-(5-bromo-4-fluoro-1H-benzimidazol-2-yl)-(4-methylcyclohexyl)methyl]-1-methylpyrazole-5-carboxamide

4-[(S)-(5-bromo-4-fluoro-1H-benzimidazol-2-yl)-(4-methylcyclohexyl)methyl]-1-methylpyrazole-5-carboxamide (PubChem CID 156624563) has the molecular formula C20H23BrFN5O and a molecular weight of 448.34 g/mol. Its IUPAC name is 4-[(S)-(5-bromo-4-fluoro-1H-benzimidazol-2-yl)-(4-methylcyclohexyl)methyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[(S)-(5-bromo-4-fluoro-1H-benzimidazol-2-yl)-(4-methylcyclohexyl)methyl]-1-methylpyrazole-5-carboxamide
PubChem CID156624563
Molecular FormulaC20H23BrFN5O
Molecular Weight448.34 g/mol
Exact Mass447.11
IUPAC Name4-[(S)-(5-bromo-4-fluoro-1H-benzimidazol-2-yl)-(4-methylcyclohexyl)methyl]-1-methylpyrazole-5-carboxamide
SMILESCC1CCC([C@H](c2nc3c(F)c(Br)ccc3[nH]2)c2cnn(C)c2C(N)=O)CC1
InChIInChI=1S/C20H23BrFN5O/c1-10-3-5-11(6-4-10)15(12-9-24-27(2)18(12)19(23)28)20-25-14-8-7-13(21)16(22)17(14)26-20/h7-11,15H,3-6H2,1-2H3,(H2,23,28)(H,25,26)/t10?,11?,15-/m0/s1
InChIKeyPOUKPOUIHJWRLT-NWHVRFAMSA-N
XLogP4.26
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(S)-(5-bromo-4-fluoro-1H-benzimidazol-2-yl)-(4-methylcyclohexyl)methyl]-1-methylpyrazole-5-carboxamide with MolForge

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Related Compounds

2-[1-[[4-(6-bromo-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 66550941
US9732075, Example 5.127
CID 118127169
N-[2-[[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]ethyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 44525072
2-(4-(1-Methyl-1H-pyrazol-3-yl)phenyl)-1H-benzo[d]imidazole-4-carboxamide
CID 44541919
US9732075, Example 5.131
CID 118127137
US9732075, Example 5.268
CID 118127470
US9732075, Example 5.123
CID 118127517
US9732075, Example 5.23
CID 118127682
US9732075, Example 5.124
CID 118127870
US9732075, Example 5.282
CID 118127974
US9732075, Example 5.126
CID 118128193
US9732075, Example 5.128
CID 118128229

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-(5-bromo-4-fluoro-1H-benzimidazol-2-yl)-(4-methylcyclohexyl)methyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-[(S)-(5-bromo-4-fluoro-1H-benzimidazol-2-yl)-(4-methylcyclohexyl)methyl]-1-methylpyrazole-5-carboxamide (CID 156624563) is 4-[(S)-(5-bromo-4-fluoro-1H-benzimidazol-2-yl)-(4-methylcyclohexyl)methyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-[(S)-(5-bromo-4-fluoro-1H-benzimidazol-2-yl)-(4-methylcyclohexyl)methyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-[(S)-(5-bromo-4-fluoro-1H-benzimidazol-2-yl)-(4-methylcyclohexyl)methyl]-1-methylpyrazole-5-carboxamide is CC1CCC([C@H](c2nc3c(F)c(Br)ccc3[nH]2)c2cnn(C)c2C(N)=O)CC1.
What is the InChIKey of 4-[(S)-(5-bromo-4-fluoro-1H-benzimidazol-2-yl)-(4-methylcyclohexyl)methyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is POUKPOUIHJWRLT-NWHVRFAMSA-N. The full InChI is InChI=1S/C20H23BrFN5O/c1-10-3-5-11(6-4-10)15(12-9-24-27(2)18(12)19(23)28)20-25-14-8-7-13(21)16(22)17(14)26-20/h7-11,15H,3-6H2,1-2H3,(H2,23,28)(H,25,26)/t10?,11?,15-/m0/s1.
What are the key properties of 4-[(S)-(5-bromo-4-fluoro-1H-benzimidazol-2-yl)-(4-methylcyclohexyl)methyl]-1-methylpyrazole-5-carboxamide?
4-[(S)-(5-bromo-4-fluoro-1H-benzimidazol-2-yl)-(4-methylcyclohexyl)methyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 448.34 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-(5-bromo-4-fluoro-1H-benzimidazol-2-yl)-(4-methylcyclohexyl)methyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 156624563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).