1-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(pyridin-3-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C28H25F4N5O2 — CID 118355617

IUPAC1-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(pyridin-3-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(OCC3CC3)c3cccnc3)ccc2F)c1
InChIInChI=1S/C28H25F4N5O2/c29-22-9-8-19(26(39-16-17-6-7-17)20-4-2-10-34-15-20)12-23(22)35-27(38)24-13-25(28(30,31)32)36-37(24)21-5-1-3-18(11-21)14-33/h1-5,8-13,15,17,26H,6-7,14,16,33H2,(H,35,38)
InChIKeyCNAFOXQNPWSINI-UHFFFAOYSA-N
MW539.53 g/mol
LogP5.65
Rot. Bonds9

About 1-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(pyridin-3-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(pyridin-3-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118355617) has the molecular formula C28H25F4N5O2 and a molecular weight of 539.53 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(pyridin-3-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(pyridin-3-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118355617
Molecular FormulaC28H25F4N5O2
Molecular Weight539.53 g/mol
Exact Mass539.19
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(pyridin-3-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(OCC3CC3)c3cccnc3)ccc2F)c1
InChIInChI=1S/C28H25F4N5O2/c29-22-9-8-19(26(39-16-17-6-7-17)20-4-2-10-34-15-20)12-23(22)35-27(38)24-13-25(28(30,31)32)36-37(24)21-5-1-3-18(11-21)14-33/h1-5,8-13,15,17,26H,6-7,14,16,33H2,(H,35,38)
InChIKeyCNAFOXQNPWSINI-UHFFFAOYSA-N
XLogP5.65
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.53
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(pyridin-3-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(pyridin-3-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118355617) is 1-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(pyridin-3-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(pyridin-3-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(pyridin-3-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(OCC3CC3)c3cccnc3)ccc2F)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(pyridin-3-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is CNAFOXQNPWSINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N5O2/c29-22-9-8-19(26(39-16-17-6-7-17)20-4-2-10-34-15-20)12-23(22)35-27(38)24-13-25(28(30,31)32)36-37(24)21-5-1-3-18(11-21)14-33/h1-5,8-13,15,17,26H,6-7,14,16,33H2,(H,35,38).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(pyridin-3-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(pyridin-3-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 539.53 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(pyridin-3-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118355617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).