N-[cyclooctyl-[5-[2-(dimethylcarbamoyl)phenyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-2-ethylpyrazole-3-carboxamide

C31H37FN6O2 — CID 142620607

IUPACN-[cyclooctyl-[5-[2-(dimethylcarbamoyl)phenyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)NC(c1nc2c(F)c(-c3ccccc3C(=O)N(C)C)ccc2[nH]1)C1CCCCCCC1
InChIInChI=1S/C31H37FN6O2/c1-4-38-25(18-19-33-38)30(39)36-27(20-12-8-6-5-7-9-13-20)29-34-24-17-16-22(26(32)28(24)35-29)21-14-10-11-15-23(21)31(40)37(2)3/h10-11,14-20,27H,4-9,12-13H2,1-3H3,(H,34,35)(H,36,39)
InChIKeyZULWCJFRXPLESI-UHFFFAOYSA-N
MW544.68 g/mol
LogP6.12
Rot. Bonds7

About N-[cyclooctyl-[5-[2-(dimethylcarbamoyl)phenyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-2-ethylpyrazole-3-carboxamide

N-[cyclooctyl-[5-[2-(dimethylcarbamoyl)phenyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 142620607) has the molecular formula C31H37FN6O2 and a molecular weight of 544.68 g/mol. Its IUPAC name is N-[cyclooctyl-[5-[2-(dimethylcarbamoyl)phenyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[cyclooctyl-[5-[2-(dimethylcarbamoyl)phenyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-2-ethylpyrazole-3-carboxamide
PubChem CID142620607
Molecular FormulaC31H37FN6O2
Molecular Weight544.68 g/mol
Exact Mass544.30
IUPAC NameN-[cyclooctyl-[5-[2-(dimethylcarbamoyl)phenyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)NC(c1nc2c(F)c(-c3ccccc3C(=O)N(C)C)ccc2[nH]1)C1CCCCCCC1
InChIInChI=1S/C31H37FN6O2/c1-4-38-25(18-19-33-38)30(39)36-27(20-12-8-6-5-7-9-13-20)29-34-24-17-16-22(26(32)28(24)35-29)21-14-10-11-15-23(21)31(40)37(2)3/h10-11,14-20,27H,4-9,12-13H2,1-3H3,(H,34,35)(H,36,39)
InChIKeyZULWCJFRXPLESI-UHFFFAOYSA-N
XLogP6.12
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.68
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[cyclooctyl-[5-[2-(dimethylcarbamoyl)phenyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[cyclooctyl-[5-[2-(dimethylcarbamoyl)phenyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-2-ethylpyrazole-3-carboxamide (CID 142620607) is N-[cyclooctyl-[5-[2-(dimethylcarbamoyl)phenyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[cyclooctyl-[5-[2-(dimethylcarbamoyl)phenyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[cyclooctyl-[5-[2-(dimethylcarbamoyl)phenyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)NC(c1nc2c(F)c(-c3ccccc3C(=O)N(C)C)ccc2[nH]1)C1CCCCCCC1.
What is the InChIKey of N-[cyclooctyl-[5-[2-(dimethylcarbamoyl)phenyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is ZULWCJFRXPLESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O2/c1-4-38-25(18-19-33-38)30(39)36-27(20-12-8-6-5-7-9-13-20)29-34-24-17-16-22(26(32)28(24)35-29)21-14-10-11-15-23(21)31(40)37(2)3/h10-11,14-20,27H,4-9,12-13H2,1-3H3,(H,34,35)(H,36,39).
What are the key properties of N-[cyclooctyl-[5-[2-(dimethylcarbamoyl)phenyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-2-ethylpyrazole-3-carboxamide?
N-[cyclooctyl-[5-[2-(dimethylcarbamoyl)phenyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 544.68 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclooctyl-[5-[2-(dimethylcarbamoyl)phenyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 142620607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).