1-[2-(aminomethyl)-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C26H22F4N4O4S — CID 11307532

IUPAC1-[2-(aminomethyl)-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c(CN)c1
InChIInChI=1S/C26H22F4N4O4S/c1-38-17-8-10-21(16(11-17)14-31)34-22(13-24(33-34)26(28,29)30)25(35)32-20-9-7-15(12-19(20)27)18-5-3-4-6-23(18)39(2,36)37/h3-13H,14,31H2,1-2H3,(H,32,35)
InChIKeyZRSHJWAZRVCTQW-UHFFFAOYSA-N
MW562.55 g/mol
LogP4.82
Rot. Bonds7

About 1-[2-(aminomethyl)-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[2-(aminomethyl)-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 11307532) has the molecular formula C26H22F4N4O4S and a molecular weight of 562.55 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[2-(aminomethyl)-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID11307532
Molecular FormulaC26H22F4N4O4S
Molecular Weight562.55 g/mol
Exact Mass562.13
IUPAC Name1-[2-(aminomethyl)-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c(CN)c1
InChIInChI=1S/C26H22F4N4O4S/c1-38-17-8-10-21(16(11-17)14-31)34-22(13-24(33-34)26(28,29)30)25(35)32-20-9-7-15(12-19(20)27)18-5-3-4-6-23(18)39(2,36)37/h3-13H,14,31H2,1-2H3,(H,32,35)
InChIKeyZRSHJWAZRVCTQW-UHFFFAOYSA-N
XLogP4.82
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.55
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[2-(aminomethyl)-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 11307532) is 1-[2-(aminomethyl)-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[2-(aminomethyl)-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[2-(aminomethyl)-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c(CN)c1.
What is the InChIKey of 1-[2-(aminomethyl)-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is ZRSHJWAZRVCTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N4O4S/c1-38-17-8-10-21(16(11-17)14-31)34-22(13-24(33-34)26(28,29)30)25(35)32-20-9-7-15(12-19(20)27)18-5-3-4-6-23(18)39(2,36)37/h3-13H,14,31H2,1-2H3,(H,32,35).
What are the key properties of 1-[2-(aminomethyl)-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[2-(aminomethyl)-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 562.55 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 11307532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).