1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C28H27F3N6O — CID 126665866

IUPAC1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCN(C1CC1)C(c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1)c1ccccn1
InChIInChI=1S/C28H27F3N6O/c1-36(21-11-12-21)26(23-10-2-3-13-33-23)19-7-5-8-20(15-19)34-27(38)24-16-25(28(29,30)31)35-37(24)22-9-4-6-18(14-22)17-32/h2-10,13-16,21,26H,11-12,17,32H2,1H3,(H,34,38)
InChIKeyYZOOPWYRQXDUID-UHFFFAOYSA-N
MW520.56 g/mol
LogP5.18
Rot. Bonds8

About 1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 126665866) has the molecular formula C28H27F3N6O and a molecular weight of 520.56 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID126665866
Molecular FormulaC28H27F3N6O
Molecular Weight520.56 g/mol
Exact Mass520.22
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCN(C1CC1)C(c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1)c1ccccn1
InChIInChI=1S/C28H27F3N6O/c1-36(21-11-12-21)26(23-10-2-3-13-33-23)19-7-5-8-20(15-19)34-27(38)24-16-25(28(29,30)31)35-37(24)22-9-4-6-18(14-22)17-32/h2-10,13-16,21,26H,11-12,17,32H2,1H3,(H,34,38)
InChIKeyYZOOPWYRQXDUID-UHFFFAOYSA-N
XLogP5.18
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 55.18
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]-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 126665866) is 1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CN(C1CC1)C(c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1)c1ccccn1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is YZOOPWYRQXDUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O/c1-36(21-11-12-21)26(23-10-2-3-13-33-23)19-7-5-8-20(15-19)34-27(38)24-16-25(28(29,30)31)35-37(24)22-9-4-6-18(14-22)17-32/h2-10,13-16,21,26H,11-12,17,32H2,1H3,(H,34,38).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 520.56 g/mol, XLogP of 5.18, 8 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]-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 126665866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).