N-[5-[1-amino-3-cyclopropyl-1-(2-methyl-4-pyridinyl)propyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C30H30F4N6O — CID 126665585

IUPACN-[5-[1-amino-3-cyclopropyl-1-(2-methyl-4-pyridinyl)propyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1cc(C(N)(CCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)ccn1
InChIInChI=1S/C30H30F4N6O/c1-18-13-22(10-12-37-18)29(36,11-9-19-5-6-19)21-7-8-24(31)25(15-21)38-28(41)26-16-27(30(32,33)34)39-40(26)23-4-2-3-20(14-23)17-35/h2-4,7-8,10,12-16,19H,5-6,9,11,17,35-36H2,1H3,(H,38,41)
InChIKeyPYONXWOUVYIBRU-UHFFFAOYSA-N
MW566.60 g/mol
LogP5.84
Rot. Bonds9

About N-[5-[1-amino-3-cyclopropyl-1-(2-methyl-4-pyridinyl)propyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[5-[1-amino-3-cyclopropyl-1-(2-methyl-4-pyridinyl)propyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 126665585) has the molecular formula C30H30F4N6O and a molecular weight of 566.60 g/mol. Its IUPAC name is N-[5-[1-amino-3-cyclopropyl-1-(2-methyl-4-pyridinyl)propyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[1-amino-3-cyclopropyl-1-(2-methyl-4-pyridinyl)propyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID126665585
Molecular FormulaC30H30F4N6O
Molecular Weight566.60 g/mol
Exact Mass566.24
IUPAC NameN-[5-[1-amino-3-cyclopropyl-1-(2-methyl-4-pyridinyl)propyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1cc(C(N)(CCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)ccn1
InChIInChI=1S/C30H30F4N6O/c1-18-13-22(10-12-37-18)29(36,11-9-19-5-6-19)21-7-8-24(31)25(15-21)38-28(41)26-16-27(30(32,33)34)39-40(26)23-4-2-3-20(14-23)17-35/h2-4,7-8,10,12-16,19H,5-6,9,11,17,35-36H2,1H3,(H,38,41)
InChIKeyPYONXWOUVYIBRU-UHFFFAOYSA-N
XLogP5.84
TPSA111.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.60
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-amino-3-cyclopropyl-1-(2-methyl-4-pyridinyl)propyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[5-[1-amino-3-cyclopropyl-1-(2-methyl-4-pyridinyl)propyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 126665585) is N-[5-[1-amino-3-cyclopropyl-1-(2-methyl-4-pyridinyl)propyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[5-[1-amino-3-cyclopropyl-1-(2-methyl-4-pyridinyl)propyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[5-[1-amino-3-cyclopropyl-1-(2-methyl-4-pyridinyl)propyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is Cc1cc(C(N)(CCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)ccn1.
What is the InChIKey of N-[5-[1-amino-3-cyclopropyl-1-(2-methyl-4-pyridinyl)propyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is PYONXWOUVYIBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4N6O/c1-18-13-22(10-12-37-18)29(36,11-9-19-5-6-19)21-7-8-24(31)25(15-21)38-28(41)26-16-27(30(32,33)34)39-40(26)23-4-2-3-20(14-23)17-35/h2-4,7-8,10,12-16,19H,5-6,9,11,17,35-36H2,1H3,(H,38,41).
What are the key properties of N-[5-[1-amino-3-cyclopropyl-1-(2-methyl-4-pyridinyl)propyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[5-[1-amino-3-cyclopropyl-1-(2-methyl-4-pyridinyl)propyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 566.60 g/mol, XLogP of 5.84, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-amino-3-cyclopropyl-1-(2-methyl-4-pyridinyl)propyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 126665585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).