2,2-difluoro-N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide

C20H15F3N2O — CID 57410127

IUPAC2,2-difluoro-N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide
SMILESCc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CC3(F)F)ncc2c1
InChIInChI=1S/C20H15F3N2O/c1-11-2-5-15(21)8-16(11)13-4-3-12-7-18(24-10-14(12)6-13)25-19(26)17-9-20(17,22)23/h2-8,10,17H,9H2,1H3,(H,24,25,26)
InChIKeyYILWYLGYSKDOND-UHFFFAOYSA-N
MW356.35 g/mol
LogP4.94
Rot. Bonds3

About 2,2-difluoro-N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide

2,2-difluoro-N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide (PubChem CID 57410127) has the molecular formula C20H15F3N2O and a molecular weight of 356.35 g/mol. Its IUPAC name is 2,2-difluoro-N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-difluoro-N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide
PubChem CID57410127
Molecular FormulaC20H15F3N2O
Molecular Weight356.35 g/mol
Exact Mass356.11
IUPAC Name2,2-difluoro-N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide
SMILESCc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CC3(F)F)ncc2c1
InChIInChI=1S/C20H15F3N2O/c1-11-2-5-15(21)8-16(11)13-4-3-12-7-18(24-10-14(12)6-13)25-19(26)17-9-20(17,22)23/h2-8,10,17H,9H2,1H3,(H,24,25,26)
InChIKeyYILWYLGYSKDOND-UHFFFAOYSA-N
XLogP4.94
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of 2,2-difluoro-N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide (CID 57410127) is 2,2-difluoro-N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-difluoro-N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-difluoro-N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide is Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CC3(F)F)ncc2c1.
What is the InChIKey of 2,2-difluoro-N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide?
The InChIKey is YILWYLGYSKDOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O/c1-11-2-5-15(21)8-16(11)13-4-3-12-7-18(24-10-14(12)6-13)25-19(26)17-9-20(17,22)23/h2-8,10,17H,9H2,1H3,(H,24,25,26).
What are the key properties of 2,2-difluoro-N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide?
2,2-difluoro-N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 356.35 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 57410127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).