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

C33H34F4N6O2 — CID 118356184

IUPAC1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2-methylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(C)C(=O)NC(CCC1CC1)(c1cccnc1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
InChIInChI=1S/C33H34F4N6O2/c1-20(2)30(44)41-32(13-12-21-8-9-21,24-6-4-14-39-19-24)23-10-11-26(34)27(16-23)40-31(45)28-17-29(33(35,36)37)42-43(28)25-7-3-5-22(15-25)18-38/h3-7,10-11,14-17,19-21H,8-9,12-13,18,38H2,1-2H3,(H,40,45)(H,41,44)
InChIKeyPOAUUALSNYEBRU-UHFFFAOYSA-N
MW622.67 g/mol
LogP6.34
Rot. Bonds11

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

1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2-methylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118356184) has the molecular formula C33H34F4N6O2 and a molecular weight of 622.67 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2-methylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2-methylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118356184
Molecular FormulaC33H34F4N6O2
Molecular Weight622.67 g/mol
Exact Mass622.27
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2-methylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(C)C(=O)NC(CCC1CC1)(c1cccnc1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
InChIInChI=1S/C33H34F4N6O2/c1-20(2)30(44)41-32(13-12-21-8-9-21,24-6-4-14-39-19-24)23-10-11-26(34)27(16-23)40-31(45)28-17-29(33(35,36)37)42-43(28)25-7-3-5-22(15-25)18-38/h3-7,10-11,14-17,19-21H,8-9,12-13,18,38H2,1-2H3,(H,40,45)(H,41,44)
InChIKeyPOAUUALSNYEBRU-UHFFFAOYSA-N
XLogP6.34
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.67
LogP ≤ 56.34
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-methylpropanoylamino)-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-methylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118356184) is 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2-methylpropanoylamino)-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-methylpropanoylamino)-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-methylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CC(C)C(=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-(2-methylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is POAUUALSNYEBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F4N6O2/c1-20(2)30(44)41-32(13-12-21-8-9-21,24-6-4-14-39-19-24)23-10-11-26(34)27(16-23)40-31(45)28-17-29(33(35,36)37)42-43(28)25-7-3-5-22(15-25)18-38/h3-7,10-11,14-17,19-21H,8-9,12-13,18,38H2,1-2H3,(H,40,45)(H,41,44).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2-methylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2-methylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 622.67 g/mol, XLogP of 6.34, 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-(2-methylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118356184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).