N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide

C23H17F3N6O — CID 58102971

IUPACN-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide
SMILESO=C(Nc1cccc(-c2nncn2C2CC2)c1)c1cc(-c2ccc(C(F)(F)F)nc2)ccn1
InChIInChI=1S/C23H17F3N6O/c24-23(25,26)20-7-4-16(12-28-20)14-8-9-27-19(11-14)22(33)30-17-3-1-2-15(10-17)21-31-29-13-32(21)18-5-6-18/h1-4,7-13,18H,5-6H2,(H,30,33)
InChIKeyCCAJGWCPXSPDAF-UHFFFAOYSA-N
MW450.42 g/mol
LogP5.01
Rot. Bonds5

About N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide

N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide (PubChem CID 58102971) has the molecular formula C23H17F3N6O and a molecular weight of 450.42 g/mol. Its IUPAC name is N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide
PubChem CID58102971
Molecular FormulaC23H17F3N6O
Molecular Weight450.42 g/mol
Exact Mass450.14
IUPAC NameN-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide
SMILESO=C(Nc1cccc(-c2nncn2C2CC2)c1)c1cc(-c2ccc(C(F)(F)F)nc2)ccn1
InChIInChI=1S/C23H17F3N6O/c24-23(25,26)20-7-4-16(12-28-20)14-8-9-27-19(11-14)22(33)30-17-3-1-2-15(10-17)21-31-29-13-32(21)18-5-6-18/h1-4,7-13,18H,5-6H2,(H,30,33)
InChIKeyCCAJGWCPXSPDAF-UHFFFAOYSA-N
XLogP5.01
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.42
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide (CID 58102971) is N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide is O=C(Nc1cccc(-c2nncn2C2CC2)c1)c1cc(-c2ccc(C(F)(F)F)nc2)ccn1.
What is the InChIKey of N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide?
The InChIKey is CCAJGWCPXSPDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N6O/c24-23(25,26)20-7-4-16(12-28-20)14-8-9-27-19(11-14)22(33)30-17-3-1-2-15(10-17)21-31-29-13-32(21)18-5-6-18/h1-4,7-13,18H,5-6H2,(H,30,33).
What are the key properties of N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide?
N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide has a molecular weight of 450.42 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide is sourced from PubChem (CID 58102971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).