1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C29H28F3N5O2 — CID 126665639

IUPAC1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)(CCC3CC3)c3ccccn3)c2)c1
InChIInChI=1S/C29H28F3N5O2/c30-29(31,32)26-17-24(37(36-26)23-8-3-5-20(15-23)18-33)27(38)35-22-7-4-6-21(16-22)28(39,13-12-19-10-11-19)25-9-1-2-14-34-25/h1-9,14-17,19,39H,10-13,18,33H2,(H,35,38)
InChIKeyBAOACYBKKSTHLE-UHFFFAOYSA-N
MW535.57 g/mol
LogP5.42
Rot. Bonds9

About 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 126665639) has the molecular formula C29H28F3N5O2 and a molecular weight of 535.57 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID126665639
Molecular FormulaC29H28F3N5O2
Molecular Weight535.57 g/mol
Exact Mass535.22
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)(CCC3CC3)c3ccccn3)c2)c1
InChIInChI=1S/C29H28F3N5O2/c30-29(31,32)26-17-24(37(36-26)23-8-3-5-20(15-23)18-33)27(38)35-22-7-4-6-21(16-22)28(39,13-12-19-10-11-19)25-9-1-2-14-34-25/h1-9,14-17,19,39H,10-13,18,33H2,(H,35,38)
InChIKeyBAOACYBKKSTHLE-UHFFFAOYSA-N
XLogP5.42
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 126665639) is 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)(CCC3CC3)c3ccccn3)c2)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is BAOACYBKKSTHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O2/c30-29(31,32)26-17-24(37(36-26)23-8-3-5-20(15-23)18-33)27(38)35-22-7-4-6-21(16-22)28(39,13-12-19-10-11-19)25-9-1-2-14-34-25/h1-9,14-17,19,39H,10-13,18,33H2,(H,35,38).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 535.57 g/mol, XLogP of 5.42, 9 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-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 126665639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).