1-[2-(aminomethyl)phenyl]-N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C28H27F4N5O3S — CID 11786644

IUPAC1-[2-(aminomethyl)phenyl]-N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2CN)c(F)c1
InChIInChI=1S/C28H27F4N5O3S/c1-27(2,3)36-41(39,40)24-11-7-5-9-19(24)17-12-13-21(20(29)14-17)34-26(38)23-15-25(28(30,31)32)35-37(23)22-10-6-4-8-18(22)16-33/h4-15,36H,16,33H2,1-3H3,(H,34,38)
InChIKeyONQPWUZHBCHAIL-UHFFFAOYSA-N
MW589.62 g/mol
LogP5.49
Rot. Bonds7

About 1-[2-(aminomethyl)phenyl]-N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[2-(aminomethyl)phenyl]-N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 11786644) has the molecular formula C28H27F4N5O3S and a molecular weight of 589.62 g/mol. Its IUPAC name is 1-[2-(aminomethyl)phenyl]-N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[2-(aminomethyl)phenyl]-N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID11786644
Molecular FormulaC28H27F4N5O3S
Molecular Weight589.62 g/mol
Exact Mass589.18
IUPAC Name1-[2-(aminomethyl)phenyl]-N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2CN)c(F)c1
InChIInChI=1S/C28H27F4N5O3S/c1-27(2,3)36-41(39,40)24-11-7-5-9-19(24)17-12-13-21(20(29)14-17)34-26(38)23-15-25(28(30,31)32)35-37(23)22-10-6-4-8-18(22)16-33/h4-15,36H,16,33H2,1-3H3,(H,34,38)
InChIKeyONQPWUZHBCHAIL-UHFFFAOYSA-N
XLogP5.49
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.62
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[[2-[5-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 11433942
1-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 44578467
N-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 20595241
N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[2-(2-methoxyethylamino)-2-oxoethyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 11556639
1-[3-(aminomethyl)phenyl]-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 54425407
N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]carbamoyl]-4-methoxyphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 11650573
1-[2-[[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 11621941
1-[2-[[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 11657837
2-[3-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 10603555
2-[[1-[2-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]amino]benzenesulfonamide
CID 174572060
1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 23646301
2-[5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoic acid
CID 70326361

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)phenyl]-N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[2-(aminomethyl)phenyl]-N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 11786644) is 1-[2-(aminomethyl)phenyl]-N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[2-(aminomethyl)phenyl]-N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[2-(aminomethyl)phenyl]-N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2CN)c(F)c1.
What is the InChIKey of 1-[2-(aminomethyl)phenyl]-N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is ONQPWUZHBCHAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N5O3S/c1-27(2,3)36-41(39,40)24-11-7-5-9-19(24)17-12-13-21(20(29)14-17)34-26(38)23-15-25(28(30,31)32)35-37(23)22-10-6-4-8-18(22)16-33/h4-15,36H,16,33H2,1-3H3,(H,34,38).
What are the key properties of 1-[2-(aminomethyl)phenyl]-N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[2-(aminomethyl)phenyl]-N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 589.62 g/mol, XLogP of 5.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)phenyl]-N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 11786644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).