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

C32H32F4N6O2 — CID 126665945

IUPAC1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(propanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCC(=O)NC(CCC1CC1)(c1cccnc1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
InChIInChI=1S/C32H32F4N6O2/c1-2-29(43)40-31(13-12-20-8-9-20,23-6-4-14-38-19-23)22-10-11-25(33)26(16-22)39-30(44)27-17-28(32(34,35)36)41-42(27)24-7-3-5-21(15-24)18-37/h3-7,10-11,14-17,19-20H,2,8-9,12-13,18,37H2,1H3,(H,39,44)(H,40,43)
InChIKeyVLEWWVBFKVHAND-UHFFFAOYSA-N
MW608.64 g/mol
LogP6.10
Rot. Bonds11

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

1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(propanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 126665945) has the molecular formula C32H32F4N6O2 and a molecular weight of 608.64 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(propanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(propanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID126665945
Molecular FormulaC32H32F4N6O2
Molecular Weight608.64 g/mol
Exact Mass608.25
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(propanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCC(=O)NC(CCC1CC1)(c1cccnc1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
InChIInChI=1S/C32H32F4N6O2/c1-2-29(43)40-31(13-12-20-8-9-20,23-6-4-14-38-19-23)22-10-11-25(33)26(16-22)39-30(44)27-17-28(32(34,35)36)41-42(27)24-7-3-5-21(15-24)18-37/h3-7,10-11,14-17,19-20H,2,8-9,12-13,18,37H2,1H3,(H,39,44)(H,40,43)
InChIKeyVLEWWVBFKVHAND-UHFFFAOYSA-N
XLogP6.10
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.64
LogP ≤ 56.10
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-(propanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(propanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 126665945) is 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(propanoylamino)-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-(propanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(propanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CCC(=O)NC(CCC1CC1)(c1cccnc1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(propanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is VLEWWVBFKVHAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F4N6O2/c1-2-29(43)40-31(13-12-20-8-9-20,23-6-4-14-38-19-23)22-10-11-25(33)26(16-22)39-30(44)27-17-28(32(34,35)36)41-42(27)24-7-3-5-21(15-24)18-37/h3-7,10-11,14-17,19-20H,2,8-9,12-13,18,37H2,1H3,(H,39,44)(H,40,43).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(propanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(propanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 608.64 g/mol, XLogP of 6.10, 11 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-(propanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 126665945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).