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

C29H27F4N5O2 — CID 118355889

IUPAC1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-3-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(O)(CCC3CC3)c3cccnc3)ccc2F)c1
InChIInChI=1S/C29H27F4N5O2/c30-23-9-8-20(28(40,11-10-18-6-7-18)21-4-2-12-35-17-21)14-24(23)36-27(39)25-15-26(29(31,32)33)37-38(25)22-5-1-3-19(13-22)16-34/h1-5,8-9,12-15,17-18,40H,6-7,10-11,16,34H2,(H,36,39)
InChIKeyVCHFZCHUEHQXSZ-UHFFFAOYSA-N
MW553.56 g/mol
LogP5.56
Rot. Bonds9

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

1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-3-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118355889) has the molecular formula C29H27F4N5O2 and a molecular weight of 553.56 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-3-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-3-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118355889
Molecular FormulaC29H27F4N5O2
Molecular Weight553.56 g/mol
Exact Mass553.21
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-3-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(O)(CCC3CC3)c3cccnc3)ccc2F)c1
InChIInChI=1S/C29H27F4N5O2/c30-23-9-8-20(28(40,11-10-18-6-7-18)21-4-2-12-35-17-21)14-24(23)36-27(39)25-15-26(29(31,32)33)37-38(25)22-5-1-3-19(13-22)16-34/h1-5,8-9,12-15,17-18,40H,6-7,10-11,16,34H2,(H,36,39)
InChIKeyVCHFZCHUEHQXSZ-UHFFFAOYSA-N
XLogP5.56
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.56
LogP ≤ 55.56
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-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-3-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-3-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118355889) is 1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-3-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-3-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-3-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(O)(CCC3CC3)c3cccnc3)ccc2F)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-3-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is VCHFZCHUEHQXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N5O2/c30-23-9-8-20(28(40,11-10-18-6-7-18)21-4-2-12-35-17-21)14-24(23)36-27(39)25-15-26(29(31,32)33)37-38(25)22-5-1-3-19(13-22)16-34/h1-5,8-9,12-15,17-18,40H,6-7,10-11,16,34H2,(H,36,39).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-3-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-3-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 553.56 g/mol, XLogP of 5.56, 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-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-3-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118355889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).