N-[(S)-[5-[2-(dimethylcarbamoyl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide

C30H34F2N6O2 — CID 142620606

IUPACN-[(S)-[5-[2-(dimethylcarbamoyl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](c1nc2c(F)c(-c3ccccc3C(=O)N(C)C)c(F)cc2[nH]1)C1CCC(C)CC1
InChIInChI=1S/C30H34F2N6O2/c1-5-38-23(14-15-33-38)29(39)36-26(18-12-10-17(2)11-13-18)28-34-22-16-21(31)24(25(32)27(22)35-28)19-8-6-7-9-20(19)30(40)37(3)4/h6-9,14-18,26H,5,10-13H2,1-4H3,(H,34,35)(H,36,39)/t17?,18?,26-/m0/s1
InChIKeyRSCBVBBZCKJVKR-WLYVOJLOSA-N
MW548.64 g/mol
LogP5.72
Rot. Bonds7

About N-[(S)-[5-[2-(dimethylcarbamoyl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide

N-[(S)-[5-[2-(dimethylcarbamoyl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 142620606) has the molecular formula C30H34F2N6O2 and a molecular weight of 548.64 g/mol. Its IUPAC name is N-[(S)-[5-[2-(dimethylcarbamoyl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-[5-[2-(dimethylcarbamoyl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide
PubChem CID142620606
Molecular FormulaC30H34F2N6O2
Molecular Weight548.64 g/mol
Exact Mass548.27
IUPAC NameN-[(S)-[5-[2-(dimethylcarbamoyl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](c1nc2c(F)c(-c3ccccc3C(=O)N(C)C)c(F)cc2[nH]1)C1CCC(C)CC1
InChIInChI=1S/C30H34F2N6O2/c1-5-38-23(14-15-33-38)29(39)36-26(18-12-10-17(2)11-13-18)28-34-22-16-21(31)24(25(32)27(22)35-28)19-8-6-7-9-20(19)30(40)37(3)4/h6-9,14-18,26H,5,10-13H2,1-4H3,(H,34,35)(H,36,39)/t17?,18?,26-/m0/s1
InChIKeyRSCBVBBZCKJVKR-WLYVOJLOSA-N
XLogP5.72
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[5-[2-(dimethylcarbamoyl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(S)-[5-[2-(dimethylcarbamoyl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide (CID 142620606) is N-[(S)-[5-[2-(dimethylcarbamoyl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(S)-[5-[2-(dimethylcarbamoyl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(S)-[5-[2-(dimethylcarbamoyl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@H](c1nc2c(F)c(-c3ccccc3C(=O)N(C)C)c(F)cc2[nH]1)C1CCC(C)CC1.
What is the InChIKey of N-[(S)-[5-[2-(dimethylcarbamoyl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is RSCBVBBZCKJVKR-WLYVOJLOSA-N. The full InChI is InChI=1S/C30H34F2N6O2/c1-5-38-23(14-15-33-38)29(39)36-26(18-12-10-17(2)11-13-18)28-34-22-16-21(31)24(25(32)27(22)35-28)19-8-6-7-9-20(19)30(40)37(3)4/h6-9,14-18,26H,5,10-13H2,1-4H3,(H,34,35)(H,36,39)/t17?,18?,26-/m0/s1.
What are the key properties of N-[(S)-[5-[2-(dimethylcarbamoyl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?
N-[(S)-[5-[2-(dimethylcarbamoyl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 548.64 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[5-[2-(dimethylcarbamoyl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 142620606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).