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

C30H30F3N5O2 — CID 118356265

IUPAC1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1cccc(C(NCC2CC2)c2cccc(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1
InChIInChI=1S/C30H30F3N5O2/c1-40-25-10-4-7-22(15-25)28(35-18-19-11-12-19)21-6-3-8-23(14-21)36-29(39)26-16-27(30(31,32)33)37-38(26)24-9-2-5-20(13-24)17-34/h2-10,13-16,19,28,35H,11-12,17-18,34H2,1H3,(H,36,39)
InChIKeyDMSXJIPDGRICQW-UHFFFAOYSA-N
MW549.60 g/mol
LogP5.70
Rot. Bonds10

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

1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118356265) has the molecular formula C30H30F3N5O2 and a molecular weight of 549.60 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118356265
Molecular FormulaC30H30F3N5O2
Molecular Weight549.60 g/mol
Exact Mass549.24
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1cccc(C(NCC2CC2)c2cccc(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1
InChIInChI=1S/C30H30F3N5O2/c1-40-25-10-4-7-22(15-25)28(35-18-19-11-12-19)21-6-3-8-23(14-21)36-29(39)26-16-27(30(31,32)33)37-38(26)24-9-2-5-20(13-24)17-34/h2-10,13-16,19,28,35H,11-12,17-18,34H2,1H3,(H,36,39)
InChIKeyDMSXJIPDGRICQW-UHFFFAOYSA-N
XLogP5.70
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.60
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118356265) is 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is COc1cccc(C(NCC2CC2)c2cccc(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is DMSXJIPDGRICQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O2/c1-40-25-10-4-7-22(15-25)28(35-18-19-11-12-19)21-6-3-8-23(14-21)36-29(39)26-16-27(30(31,32)33)37-38(26)24-9-2-5-20(13-24)17-34/h2-10,13-16,19,28,35H,11-12,17-18,34H2,1H3,(H,36,39).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 549.60 g/mol, XLogP of 5.70, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118356265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).