1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-pyridin-4-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C29H28F3N5O2 — CID 118355890

IUPAC1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-pyridin-4-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)(CCC3CC3)c3ccncc3)c2)c1
InChIInChI=1S/C29H28F3N5O2/c30-29(31,32)26-17-25(37(36-26)24-6-1-3-20(15-24)18-33)27(38)35-23-5-2-4-22(16-23)28(39,12-9-19-7-8-19)21-10-13-34-14-11-21/h1-6,10-11,13-17,19,39H,7-9,12,18,33H2,(H,35,38)
InChIKeyHEXYKZQZIBBLLM-UHFFFAOYSA-N
MW535.57 g/mol
LogP5.42
Rot. Bonds9

About 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-pyridin-4-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-pyridin-4-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118355890) 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-4-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-pyridin-4-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118355890
Molecular FormulaC29H28F3N5O2
Molecular Weight535.57 g/mol
Exact Mass535.22
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-pyridin-4-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)(CCC3CC3)c3ccncc3)c2)c1
InChIInChI=1S/C29H28F3N5O2/c30-29(31,32)26-17-25(37(36-26)24-6-1-3-20(15-24)18-33)27(38)35-23-5-2-4-22(16-23)28(39,12-9-19-7-8-19)21-10-13-34-14-11-21/h1-6,10-11,13-17,19,39H,7-9,12,18,33H2,(H,35,38)
InChIKeyHEXYKZQZIBBLLM-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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Related Compounds

CID 121364971
CID 121364971
CID 91864709
CID 91864709
CID 134693801
CID 134693801
CID 118355646
CID 118355646
CID 146386401
CID 146386401
CID 91884591
CID 91884591
CID 118355758
CID 118355758
CID 118355766
CID 118355766
CID 118355774
CID 118355774
CID 118355790
CID 118355790
CID 118355889
CID 118355889
CID 118355965
CID 118355965

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-pyridin-4-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-pyridin-4-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118355890) is 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-pyridin-4-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-4-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-pyridin-4-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)(CCC3CC3)c3ccncc3)c2)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-pyridin-4-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is HEXYKZQZIBBLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O2/c30-29(31,32)26-17-25(37(36-26)24-6-1-3-20(15-24)18-33)27(38)35-23-5-2-4-22(16-23)28(39,12-9-19-7-8-19)21-10-13-34-14-11-21/h1-6,10-11,13-17,19,39H,7-9,12,18,33H2,(H,35,38).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-pyridin-4-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-pyridin-4-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-4-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118355890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).