2-ethyl-N-[(S)-[5-[1-(2-ethylpyrazole-3-carbonyl)piperidin-2-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide

C32H41FN8O2 — CID 142620600

IUPAC2-ethyl-N-[(S)-[5-[1-(2-ethylpyrazole-3-carbonyl)piperidin-2-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](c1nc2c(F)c(C3CCCCN3C(=O)c3ccnn3CC)ccc2[nH]1)C1CCC(C)CC1
InChIInChI=1S/C32H41FN8O2/c1-4-40-25(15-17-34-40)31(42)38-28(21-11-9-20(3)10-12-21)30-36-23-14-13-22(27(33)29(23)37-30)24-8-6-7-19-39(24)32(43)26-16-18-35-41(26)5-2/h13-18,20-21,24,28H,4-12,19H2,1-3H3,(H,36,37)(H,38,42)/t20?,21?,24?,28-/m0/s1
InChIKeyZJZMSIFFEYXLNR-BUTSTWIDSA-N
MW588.73 g/mol
LogP5.80
Rot. Bonds8

About 2-ethyl-N-[(S)-[5-[1-(2-ethylpyrazole-3-carbonyl)piperidin-2-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide

2-ethyl-N-[(S)-[5-[1-(2-ethylpyrazole-3-carbonyl)piperidin-2-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 142620600) has the molecular formula C32H41FN8O2 and a molecular weight of 588.73 g/mol. Its IUPAC name is 2-ethyl-N-[(S)-[5-[1-(2-ethylpyrazole-3-carbonyl)piperidin-2-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-[(S)-[5-[1-(2-ethylpyrazole-3-carbonyl)piperidin-2-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
PubChem CID142620600
Molecular FormulaC32H41FN8O2
Molecular Weight588.73 g/mol
Exact Mass588.33
IUPAC Name2-ethyl-N-[(S)-[5-[1-(2-ethylpyrazole-3-carbonyl)piperidin-2-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](c1nc2c(F)c(C3CCCCN3C(=O)c3ccnn3CC)ccc2[nH]1)C1CCC(C)CC1
InChIInChI=1S/C32H41FN8O2/c1-4-40-25(15-17-34-40)31(42)38-28(21-11-9-20(3)10-12-21)30-36-23-14-13-22(27(33)29(23)37-30)24-8-6-7-19-39(24)32(43)26-16-18-35-41(26)5-2/h13-18,20-21,24,28H,4-12,19H2,1-3H3,(H,36,37)(H,38,42)/t20?,21?,24?,28-/m0/s1
InChIKeyZJZMSIFFEYXLNR-BUTSTWIDSA-N
XLogP5.80
TPSA113.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.73
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[(S)-[5-[1-(2-ethylpyrazole-3-carbonyl)piperidin-2-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 2-ethyl-N-[(S)-[5-[1-(2-ethylpyrazole-3-carbonyl)piperidin-2-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 142620600) is 2-ethyl-N-[(S)-[5-[1-(2-ethylpyrazole-3-carbonyl)piperidin-2-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-ethyl-N-[(S)-[5-[1-(2-ethylpyrazole-3-carbonyl)piperidin-2-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 2-ethyl-N-[(S)-[5-[1-(2-ethylpyrazole-3-carbonyl)piperidin-2-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@H](c1nc2c(F)c(C3CCCCN3C(=O)c3ccnn3CC)ccc2[nH]1)C1CCC(C)CC1.
What is the InChIKey of 2-ethyl-N-[(S)-[5-[1-(2-ethylpyrazole-3-carbonyl)piperidin-2-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?
The InChIKey is ZJZMSIFFEYXLNR-BUTSTWIDSA-N. The full InChI is InChI=1S/C32H41FN8O2/c1-4-40-25(15-17-34-40)31(42)38-28(21-11-9-20(3)10-12-21)30-36-23-14-13-22(27(33)29(23)37-30)24-8-6-7-19-39(24)32(43)26-16-18-35-41(26)5-2/h13-18,20-21,24,28H,4-12,19H2,1-3H3,(H,36,37)(H,38,42)/t20?,21?,24?,28-/m0/s1.
What are the key properties of 2-ethyl-N-[(S)-[5-[1-(2-ethylpyrazole-3-carbonyl)piperidin-2-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?
2-ethyl-N-[(S)-[5-[1-(2-ethylpyrazole-3-carbonyl)piperidin-2-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 588.73 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[(S)-[5-[1-(2-ethylpyrazole-3-carbonyl)piperidin-2-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 142620600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).