1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,3-dihydropyridin-2-yl)-1-hydroxypropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C29H29F4N5O2 — CID 162618247

IUPAC1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,3-dihydropyridin-2-yl)-1-hydroxypropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(O)(CCC3CC3)C3CC=CC=N3)ccc2F)c1
InChIInChI=1S/C29H29F4N5O2/c30-22-10-9-20(28(40,12-11-18-7-8-18)25-6-1-2-13-35-25)15-23(22)36-27(39)24-16-26(29(31,32)33)37-38(24)21-5-3-4-19(14-21)17-34/h1-5,9-10,13-16,18,25,40H,6-8,11-12,17,34H2,(H,36,39)
InChIKeyDFYQSFKZVNGWCV-UHFFFAOYSA-N
MW555.58 g/mol
LogP5.52
Rot. Bonds9

About 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,3-dihydropyridin-2-yl)-1-hydroxypropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,3-dihydropyridin-2-yl)-1-hydroxypropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 162618247) has the molecular formula C29H29F4N5O2 and a molecular weight of 555.58 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,3-dihydropyridin-2-yl)-1-hydroxypropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,3-dihydropyridin-2-yl)-1-hydroxypropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID162618247
Molecular FormulaC29H29F4N5O2
Molecular Weight555.58 g/mol
Exact Mass555.23
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,3-dihydropyridin-2-yl)-1-hydroxypropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(O)(CCC3CC3)C3CC=CC=N3)ccc2F)c1
InChIInChI=1S/C29H29F4N5O2/c30-22-10-9-20(28(40,12-11-18-7-8-18)25-6-1-2-13-35-25)15-23(22)36-27(39)24-16-26(29(31,32)33)37-38(24)21-5-3-4-19(14-21)17-34/h1-5,9-10,13-16,18,25,40H,6-8,11-12,17,34H2,(H,36,39)
InChIKeyDFYQSFKZVNGWCV-UHFFFAOYSA-N
XLogP5.52
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.58
LogP ≤ 55.52
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-(2,3-dihydropyridin-2-yl)-1-hydroxypropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,3-dihydropyridin-2-yl)-1-hydroxypropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 162618247) is 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,3-dihydropyridin-2-yl)-1-hydroxypropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,3-dihydropyridin-2-yl)-1-hydroxypropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,3-dihydropyridin-2-yl)-1-hydroxypropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(O)(CCC3CC3)C3CC=CC=N3)ccc2F)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,3-dihydropyridin-2-yl)-1-hydroxypropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is DFYQSFKZVNGWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F4N5O2/c30-22-10-9-20(28(40,12-11-18-7-8-18)25-6-1-2-13-35-25)15-23(22)36-27(39)24-16-26(29(31,32)33)37-38(24)21-5-3-4-19(14-21)17-34/h1-5,9-10,13-16,18,25,40H,6-8,11-12,17,34H2,(H,36,39).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,3-dihydropyridin-2-yl)-1-hydroxypropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,3-dihydropyridin-2-yl)-1-hydroxypropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 555.58 g/mol, XLogP of 5.52, 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-(2,3-dihydropyridin-2-yl)-1-hydroxypropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 162618247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).