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

C34H36F4N6O2 — CID 126665507

IUPAC1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(3-methylbutanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(C)CC(=O)NC(CCC1CC1)(c1cccnc1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
InChIInChI=1S/C34H36F4N6O2/c1-21(2)15-31(45)42-33(13-12-22-8-9-22,25-6-4-14-40-20-25)24-10-11-27(35)28(17-24)41-32(46)29-18-30(34(36,37)38)43-44(29)26-7-3-5-23(16-26)19-39/h3-7,10-11,14,16-18,20-22H,8-9,12-13,15,19,39H2,1-2H3,(H,41,46)(H,42,45)
InChIKeyWIIQCCUTLYCVOE-UHFFFAOYSA-N
MW636.69 g/mol
LogP6.73
Rot. Bonds12

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

1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(3-methylbutanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 126665507) has the molecular formula C34H36F4N6O2 and a molecular weight of 636.69 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(3-methylbutanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(3-methylbutanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID126665507
Molecular FormulaC34H36F4N6O2
Molecular Weight636.69 g/mol
Exact Mass636.28
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(3-methylbutanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(C)CC(=O)NC(CCC1CC1)(c1cccnc1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
InChIInChI=1S/C34H36F4N6O2/c1-21(2)15-31(45)42-33(13-12-22-8-9-22,25-6-4-14-40-20-25)24-10-11-27(35)28(17-24)41-32(46)29-18-30(34(36,37)38)43-44(29)26-7-3-5-23(16-26)19-39/h3-7,10-11,14,16-18,20-22H,8-9,12-13,15,19,39H2,1-2H3,(H,41,46)(H,42,45)
InChIKeyWIIQCCUTLYCVOE-UHFFFAOYSA-N
XLogP6.73
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.69
LogP ≤ 56.73
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-(3-methylbutanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(3-methylbutanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 126665507) is 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(3-methylbutanoylamino)-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-(3-methylbutanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(3-methylbutanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CC(C)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 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(3-methylbutanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is WIIQCCUTLYCVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F4N6O2/c1-21(2)15-31(45)42-33(13-12-22-8-9-22,25-6-4-14-40-20-25)24-10-11-27(35)28(17-24)41-32(46)29-18-30(34(36,37)38)43-44(29)26-7-3-5-23(16-26)19-39/h3-7,10-11,14,16-18,20-22H,8-9,12-13,15,19,39H2,1-2H3,(H,41,46)(H,42,45).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(3-methylbutanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(3-methylbutanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 636.69 g/mol, XLogP of 6.73, 12 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-(3-methylbutanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 126665507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).