1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methylsulfonylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C30H30F3N5O3S — CID 126665701

IUPAC1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methylsulfonylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCS(=O)(=O)c1ccccc1C(NCC1CC1)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
InChIInChI=1S/C30H30F3N5O3S/c1-42(40,41)26-11-3-2-10-24(26)28(35-18-19-12-13-19)21-7-5-8-22(15-21)36-29(39)25-16-27(30(31,32)33)37-38(25)23-9-4-6-20(14-23)17-34/h2-11,14-16,19,28,35H,12-13,17-18,34H2,1H3,(H,36,39)
InChIKeyXEAXHMDONDJJBQ-UHFFFAOYSA-N
MW597.66 g/mol
LogP5.09
Rot. Bonds10

About 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methylsulfonylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methylsulfonylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 126665701) has the molecular formula C30H30F3N5O3S and a molecular weight of 597.66 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methylsulfonylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methylsulfonylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID126665701
Molecular FormulaC30H30F3N5O3S
Molecular Weight597.66 g/mol
Exact Mass597.20
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methylsulfonylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCS(=O)(=O)c1ccccc1C(NCC1CC1)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
InChIInChI=1S/C30H30F3N5O3S/c1-42(40,41)26-11-3-2-10-24(26)28(35-18-19-12-13-19)21-7-5-8-22(15-21)36-29(39)25-16-27(30(31,32)33)37-38(25)23-9-4-6-20(14-23)17-34/h2-11,14-16,19,28,35H,12-13,17-18,34H2,1H3,(H,36,39)
InChIKeyXEAXHMDONDJJBQ-UHFFFAOYSA-N
XLogP5.09
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.66
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methylsulfonylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methylsulfonylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 126665701) is 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methylsulfonylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methylsulfonylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methylsulfonylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CS(=O)(=O)c1ccccc1C(NCC1CC1)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methylsulfonylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is XEAXHMDONDJJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O3S/c1-42(40,41)26-11-3-2-10-24(26)28(35-18-19-12-13-19)21-7-5-8-22(15-21)36-29(39)25-16-27(30(31,32)33)37-38(25)23-9-4-6-20(14-23)17-34/h2-11,14-16,19,28,35H,12-13,17-18,34H2,1H3,(H,36,39).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methylsulfonylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methylsulfonylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 597.66 g/mol, XLogP of 5.09, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methylsulfonylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 126665701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).