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

C25H21F4N5O4S — CID 11387451

IUPAC1-[2-(aminomethyl)-4-methoxyphenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)c(CN)c1
InChIInChI=1S/C25H21F4N5O4S/c1-38-16-7-9-20(15(10-16)13-30)34-21(12-23(33-34)25(27,28)29)24(35)32-19-8-6-14(11-18(19)26)17-4-2-3-5-22(17)39(31,36)37/h2-12H,13,30H2,1H3,(H,32,35)(H2,31,36,37)
InChIKeyDLEIXRRRDBCOKW-UHFFFAOYSA-N
MW563.53 g/mol
LogP4.06
Rot. Bonds7

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

1-[2-(aminomethyl)-4-methoxyphenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 11387451) has the molecular formula C25H21F4N5O4S and a molecular weight of 563.53 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-4-methoxyphenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[2-(aminomethyl)-4-methoxyphenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID11387451
Molecular FormulaC25H21F4N5O4S
Molecular Weight563.53 g/mol
Exact Mass563.13
IUPAC Name1-[2-(aminomethyl)-4-methoxyphenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)c(CN)c1
InChIInChI=1S/C25H21F4N5O4S/c1-38-16-7-9-20(15(10-16)13-30)34-21(12-23(33-34)25(27,28)29)24(35)32-19-8-6-14(11-18(19)26)17-4-2-3-5-22(17)39(31,36)37/h2-12H,13,30H2,1H3,(H,32,35)(H2,31,36,37)
InChIKeyDLEIXRRRDBCOKW-UHFFFAOYSA-N
XLogP4.06
TPSA142.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.53
LogP ≤ 54.06
H-Bond Donors ≤ 53
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-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[2-(aminomethyl)-4-methoxyphenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 11387451) is 1-[2-(aminomethyl)-4-methoxyphenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[2-(aminomethyl)-4-methoxyphenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[2-(aminomethyl)-4-methoxyphenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)c(CN)c1.
What is the InChIKey of 1-[2-(aminomethyl)-4-methoxyphenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is DLEIXRRRDBCOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N5O4S/c1-38-16-7-9-20(15(10-16)13-30)34-21(12-23(33-34)25(27,28)29)24(35)32-19-8-6-14(11-18(19)26)17-4-2-3-5-22(17)39(31,36)37/h2-12H,13,30H2,1H3,(H,32,35)(H2,31,36,37).
What are the key properties of 1-[2-(aminomethyl)-4-methoxyphenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[2-(aminomethyl)-4-methoxyphenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 563.53 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 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-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 11387451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).