2-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide

C29H40FN7O2 — CID 142620557

IUPAC2-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](c1nc2c(F)c(C3CCCCN3C(=O)N(C)C)ccc2[nH]1)C1CCC(C)CC1
InChIInChI=1S/C29H40FN7O2/c1-5-37-23(15-16-31-37)28(38)34-25(19-11-9-18(2)10-12-19)27-32-21-14-13-20(24(30)26(21)33-27)22-8-6-7-17-36(22)29(39)35(3)4/h13-16,18-19,22,25H,5-12,17H2,1-4H3,(H,32,33)(H,34,38)/t18?,19?,22?,25-/m0/s1
InChIKeyDBPDATYLEKLQRI-HGONMQCHSA-N
MW537.68 g/mol
LogP5.42
Rot. Bonds6

About 2-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide

2-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide (PubChem CID 142620557) has the molecular formula C29H40FN7O2 and a molecular weight of 537.68 g/mol. Its IUPAC name is 2-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name2-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide
PubChem CID142620557
Molecular FormulaC29H40FN7O2
Molecular Weight537.68 g/mol
Exact Mass537.32
IUPAC Name2-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](c1nc2c(F)c(C3CCCCN3C(=O)N(C)C)ccc2[nH]1)C1CCC(C)CC1
InChIInChI=1S/C29H40FN7O2/c1-5-37-23(15-16-31-37)28(38)34-25(19-11-9-18(2)10-12-19)27-32-21-14-13-20(24(30)26(21)33-27)22-8-6-7-17-36(22)29(39)35(3)4/h13-16,18-19,22,25H,5-12,17H2,1-4H3,(H,32,33)(H,34,38)/t18?,19?,22?,25-/m0/s1
InChIKeyDBPDATYLEKLQRI-HGONMQCHSA-N
XLogP5.42
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.68
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide?
The IUPAC name of 2-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide (CID 142620557) is 2-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide.
What is the SMILES notation for 2-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide?
The canonical SMILES for 2-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide is CCn1nccc1C(=O)N[C@H](c1nc2c(F)c(C3CCCCN3C(=O)N(C)C)ccc2[nH]1)C1CCC(C)CC1.
What is the InChIKey of 2-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide?
The InChIKey is DBPDATYLEKLQRI-HGONMQCHSA-N. The full InChI is InChI=1S/C29H40FN7O2/c1-5-37-23(15-16-31-37)28(38)34-25(19-11-9-18(2)10-12-19)27-32-21-14-13-20(24(30)26(21)33-27)22-8-6-7-17-36(22)29(39)35(3)4/h13-16,18-19,22,25H,5-12,17H2,1-4H3,(H,32,33)(H,34,38)/t18?,19?,22?,25-/m0/s1.
What are the key properties of 2-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide?
2-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide has a molecular weight of 537.68 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 142620557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).