2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(propanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide

C32H35FN6O2 — CID 126681434

IUPAC2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(propanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide
SMILESCCC(=O)NC(CCC1CC1)(c1cccnc1)c1ccc(F)c(NC(=O)c2cc(C)nn2-c2cccc(CN)c2)c1
InChIInChI=1S/C32H35FN6O2/c1-3-30(40)37-32(14-13-22-9-10-22,25-7-5-15-35-20-25)24-11-12-27(33)28(18-24)36-31(41)29-16-21(2)38-39(29)26-8-4-6-23(17-26)19-34/h4-8,11-12,15-18,20,22H,3,9-10,13-14,19,34H2,1-2H3,(H,36,41)(H,37,40)
InChIKeyXCZUKRVVTFDNIB-UHFFFAOYSA-N
MW554.67 g/mol
LogP5.39
Rot. Bonds11

About 2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(propanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide

2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(propanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 126681434) has the molecular formula C32H35FN6O2 and a molecular weight of 554.67 g/mol. Its IUPAC name is 2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(propanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(propanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide
PubChem CID126681434
Molecular FormulaC32H35FN6O2
Molecular Weight554.67 g/mol
Exact Mass554.28
IUPAC Name2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(propanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide
SMILESCCC(=O)NC(CCC1CC1)(c1cccnc1)c1ccc(F)c(NC(=O)c2cc(C)nn2-c2cccc(CN)c2)c1
InChIInChI=1S/C32H35FN6O2/c1-3-30(40)37-32(14-13-22-9-10-22,25-7-5-15-35-20-25)24-11-12-27(33)28(18-24)36-31(41)29-16-21(2)38-39(29)26-8-4-6-23(17-26)19-34/h4-8,11-12,15-18,20,22H,3,9-10,13-14,19,34H2,1-2H3,(H,36,41)(H,37,40)
InChIKeyXCZUKRVVTFDNIB-UHFFFAOYSA-N
XLogP5.39
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(propanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(propanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(propanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide (CID 126681434) is 2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(propanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(propanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(propanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide is CCC(=O)NC(CCC1CC1)(c1cccnc1)c1ccc(F)c(NC(=O)c2cc(C)nn2-c2cccc(CN)c2)c1.
What is the InChIKey of 2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(propanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is XCZUKRVVTFDNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN6O2/c1-3-30(40)37-32(14-13-22-9-10-22,25-7-5-15-35-20-25)24-11-12-27(33)28(18-24)36-31(41)29-16-21(2)38-39(29)26-8-4-6-23(17-26)19-34/h4-8,11-12,15-18,20,22H,3,9-10,13-14,19,34H2,1-2H3,(H,36,41)(H,37,40).
What are the key properties of 2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(propanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide?
2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(propanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 554.67 g/mol, XLogP of 5.39, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(propanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 126681434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).