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

C31H30F4N6O2 — CID 118355894

IUPACN-[5-(1-acetamido-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(=O)NC(CCC1CC1)(c1cccnc1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
InChIInChI=1S/C31H30F4N6O2/c1-19(42)39-30(12-11-20-7-8-20,23-5-3-13-37-18-23)22-9-10-25(32)26(15-22)38-29(43)27-16-28(31(33,34)35)40-41(27)24-6-2-4-21(14-24)17-36/h2-6,9-10,13-16,18,20H,7-8,11-12,17,36H2,1H3,(H,38,43)(H,39,42)
InChIKeyNXVHVPBDWBOZQI-UHFFFAOYSA-N
MW594.61 g/mol
LogP5.71
Rot. Bonds10

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

N-[5-(1-acetamido-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118355894) has the molecular formula C31H30F4N6O2 and a molecular weight of 594.61 g/mol. Its IUPAC name is N-[5-(1-acetamido-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-(1-acetamido-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118355894
Molecular FormulaC31H30F4N6O2
Molecular Weight594.61 g/mol
Exact Mass594.24
IUPAC NameN-[5-(1-acetamido-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(=O)NC(CCC1CC1)(c1cccnc1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
InChIInChI=1S/C31H30F4N6O2/c1-19(42)39-30(12-11-20-7-8-20,23-5-3-13-37-18-23)22-9-10-25(32)26(15-22)38-29(43)27-16-28(31(33,34)35)40-41(27)24-6-2-4-21(14-24)17-36/h2-6,9-10,13-16,18,20H,7-8,11-12,17,36H2,1H3,(H,38,43)(H,39,42)
InChIKeyNXVHVPBDWBOZQI-UHFFFAOYSA-N
XLogP5.71
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.61
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1-acetamido-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[5-(1-acetamido-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118355894) is N-[5-(1-acetamido-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[5-(1-acetamido-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[5-(1-acetamido-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CC(=O)NC(CCC1CC1)(c1cccnc1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1.
What is the InChIKey of N-[5-(1-acetamido-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is NXVHVPBDWBOZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N6O2/c1-19(42)39-30(12-11-20-7-8-20,23-5-3-13-37-18-23)22-9-10-25(32)26(15-22)38-29(43)27-16-28(31(33,34)35)40-41(27)24-6-2-4-21(14-24)17-36/h2-6,9-10,13-16,18,20H,7-8,11-12,17,36H2,1H3,(H,38,43)(H,39,42).
What are the key properties of N-[5-(1-acetamido-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[5-(1-acetamido-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 594.61 g/mol, XLogP of 5.71, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-acetamido-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118355894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).