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

C33H36F4N6O — CID 118355717

IUPAC1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2-methylpropylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(C)CNC(CCC1CC1)(c1cccnc1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
InChIInChI=1S/C33H36F4N6O/c1-21(2)19-40-32(13-12-22-8-9-22,25-6-4-14-39-20-25)24-10-11-27(34)28(16-24)41-31(44)29-17-30(33(35,36)37)42-43(29)26-7-3-5-23(15-26)18-38/h3-7,10-11,14-17,20-22,40H,8-9,12-13,18-19,38H2,1-2H3,(H,41,44)
InChIKeyOUDCFVIOJPPACV-UHFFFAOYSA-N
MW608.68 g/mol
LogP6.82
Rot. Bonds12

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

1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2-methylpropylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118355717) has the molecular formula C33H36F4N6O and a molecular weight of 608.68 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2-methylpropylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2-methylpropylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118355717
Molecular FormulaC33H36F4N6O
Molecular Weight608.68 g/mol
Exact Mass608.29
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2-methylpropylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(C)CNC(CCC1CC1)(c1cccnc1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
InChIInChI=1S/C33H36F4N6O/c1-21(2)19-40-32(13-12-22-8-9-22,25-6-4-14-39-20-25)24-10-11-27(34)28(16-24)41-31(44)29-17-30(33(35,36)37)42-43(29)26-7-3-5-23(15-26)18-38/h3-7,10-11,14-17,20-22,40H,8-9,12-13,18-19,38H2,1-2H3,(H,41,44)
InChIKeyOUDCFVIOJPPACV-UHFFFAOYSA-N
XLogP6.82
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.68
LogP ≤ 56.82
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-methylpropylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2-methylpropylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118355717) is 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2-methylpropylamino)-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-(2-methylpropylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2-methylpropylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CC(C)CNC(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-(2-methylpropylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is OUDCFVIOJPPACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F4N6O/c1-21(2)19-40-32(13-12-22-8-9-22,25-6-4-14-39-20-25)24-10-11-27(34)28(16-24)41-31(44)29-17-30(33(35,36)37)42-43(29)26-7-3-5-23(15-26)18-38/h3-7,10-11,14-17,20-22,40H,8-9,12-13,18-19,38H2,1-2H3,(H,41,44).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2-methylpropylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2-methylpropylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 608.68 g/mol, XLogP of 6.82, 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-(2-methylpropylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118355717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).