1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(3-methoxyphenyl)methyl]phenyl]-3-(1,1,2-trifluoroethyl)pyrazole-5-carboxamide

C31H32F3N5O2 — CID 137355192

IUPAC1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(3-methoxyphenyl)methyl]phenyl]-3-(1,1,2-trifluoroethyl)pyrazole-5-carboxamide
SMILESCOc1cccc(C(c2cccc(NC(=O)c3cc(C(F)(F)CF)nn3-c3cccc(CN)c3)c2)N(C)C2CC2)c1
InChIInChI=1S/C31H32F3N5O2/c1-38(24-12-13-24)29(22-8-5-11-26(16-22)41-2)21-7-4-9-23(15-21)36-30(40)27-17-28(31(33,34)19-32)37-39(27)25-10-3-6-20(14-25)18-35/h3-11,14-17,24,29H,12-13,18-19,35H2,1-2H3,(H,36,40)
InChIKeyFUTPCMQLRQNWPS-UHFFFAOYSA-N
MW563.62 g/mol
LogP5.84
Rot. Bonds11

About 1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(3-methoxyphenyl)methyl]phenyl]-3-(1,1,2-trifluoroethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(3-methoxyphenyl)methyl]phenyl]-3-(1,1,2-trifluoroethyl)pyrazole-5-carboxamide (PubChem CID 137355192) has the molecular formula C31H32F3N5O2 and a molecular weight of 563.62 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(3-methoxyphenyl)methyl]phenyl]-3-(1,1,2-trifluoroethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(3-methoxyphenyl)methyl]phenyl]-3-(1,1,2-trifluoroethyl)pyrazole-5-carboxamide
PubChem CID137355192
Molecular FormulaC31H32F3N5O2
Molecular Weight563.62 g/mol
Exact Mass563.25
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(3-methoxyphenyl)methyl]phenyl]-3-(1,1,2-trifluoroethyl)pyrazole-5-carboxamide
SMILESCOc1cccc(C(c2cccc(NC(=O)c3cc(C(F)(F)CF)nn3-c3cccc(CN)c3)c2)N(C)C2CC2)c1
InChIInChI=1S/C31H32F3N5O2/c1-38(24-12-13-24)29(22-8-5-11-26(16-22)41-2)21-7-4-9-23(15-21)36-30(40)27-17-28(31(33,34)19-32)37-39(27)25-10-3-6-20(14-25)18-35/h3-11,14-17,24,29H,12-13,18-19,35H2,1-2H3,(H,36,40)
InChIKeyFUTPCMQLRQNWPS-UHFFFAOYSA-N
XLogP5.84
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(3-methoxyphenyl)methyl]phenyl]-3-(1,1,2-trifluoroethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(3-methoxyphenyl)methyl]phenyl]-3-(1,1,2-trifluoroethyl)pyrazole-5-carboxamide (CID 137355192) is 1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(3-methoxyphenyl)methyl]phenyl]-3-(1,1,2-trifluoroethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(3-methoxyphenyl)methyl]phenyl]-3-(1,1,2-trifluoroethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(3-methoxyphenyl)methyl]phenyl]-3-(1,1,2-trifluoroethyl)pyrazole-5-carboxamide is COc1cccc(C(c2cccc(NC(=O)c3cc(C(F)(F)CF)nn3-c3cccc(CN)c3)c2)N(C)C2CC2)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(3-methoxyphenyl)methyl]phenyl]-3-(1,1,2-trifluoroethyl)pyrazole-5-carboxamide?
The InChIKey is FUTPCMQLRQNWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O2/c1-38(24-12-13-24)29(22-8-5-11-26(16-22)41-2)21-7-4-9-23(15-21)36-30(40)27-17-28(31(33,34)19-32)37-39(27)25-10-3-6-20(14-25)18-35/h3-11,14-17,24,29H,12-13,18-19,35H2,1-2H3,(H,36,40).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(3-methoxyphenyl)methyl]phenyl]-3-(1,1,2-trifluoroethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(3-methoxyphenyl)methyl]phenyl]-3-(1,1,2-trifluoroethyl)pyrazole-5-carboxamide has a molecular weight of 563.62 g/mol, XLogP of 5.84, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(3-methoxyphenyl)methyl]phenyl]-3-(1,1,2-trifluoroethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 137355192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).