N-[5-[1-amino-1-(4-carbamoylphenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C31H30F4N6O2 — CID 126665484

IUPACN-[5-[1-amino-1-(4-carbamoylphenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(N)(CCC3CC3)c3ccc(C(N)=O)cc3)ccc2F)c1
InChIInChI=1S/C31H30F4N6O2/c32-24-11-10-22(30(38,13-12-18-4-5-18)21-8-6-20(7-9-21)28(37)42)15-25(24)39-29(43)26-16-27(31(33,34)35)40-41(26)23-3-1-2-19(14-23)17-36/h1-3,6-11,14-16,18H,4-5,12-13,17,36,38H2,(H2,37,42)(H,39,43)
InChIKeyHZQICPCUMLWHPZ-UHFFFAOYSA-N
MW594.61 g/mol
LogP5.23
Rot. Bonds10

About N-[5-[1-amino-1-(4-carbamoylphenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[5-[1-amino-1-(4-carbamoylphenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 126665484) has the molecular formula C31H30F4N6O2 and a molecular weight of 594.61 g/mol. Its IUPAC name is N-[5-[1-amino-1-(4-carbamoylphenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[1-amino-1-(4-carbamoylphenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID126665484
Molecular FormulaC31H30F4N6O2
Molecular Weight594.61 g/mol
Exact Mass594.24
IUPAC NameN-[5-[1-amino-1-(4-carbamoylphenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(N)(CCC3CC3)c3ccc(C(N)=O)cc3)ccc2F)c1
InChIInChI=1S/C31H30F4N6O2/c32-24-11-10-22(30(38,13-12-18-4-5-18)21-8-6-20(7-9-21)28(37)42)15-25(24)39-29(43)26-16-27(31(33,34)35)40-41(26)23-3-1-2-19(14-23)17-36/h1-3,6-11,14-16,18H,4-5,12-13,17,36,38H2,(H2,37,42)(H,39,43)
InChIKeyHZQICPCUMLWHPZ-UHFFFAOYSA-N
XLogP5.23
TPSA142.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.61
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-amino-1-(4-carbamoylphenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[5-[1-amino-1-(4-carbamoylphenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 126665484) is N-[5-[1-amino-1-(4-carbamoylphenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[5-[1-amino-1-(4-carbamoylphenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[5-[1-amino-1-(4-carbamoylphenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(N)(CCC3CC3)c3ccc(C(N)=O)cc3)ccc2F)c1.
What is the InChIKey of N-[5-[1-amino-1-(4-carbamoylphenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is HZQICPCUMLWHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N6O2/c32-24-11-10-22(30(38,13-12-18-4-5-18)21-8-6-20(7-9-21)28(37)42)15-25(24)39-29(43)26-16-27(31(33,34)35)40-41(26)23-3-1-2-19(14-23)17-36/h1-3,6-11,14-16,18H,4-5,12-13,17,36,38H2,(H2,37,42)(H,39,43).
What are the key properties of N-[5-[1-amino-1-(4-carbamoylphenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[5-[1-amino-1-(4-carbamoylphenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 594.61 g/mol, XLogP of 5.23, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-amino-1-(4-carbamoylphenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 126665484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).