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

C22H17FN6O — CID 58102944

IUPACN-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(6-fluoro-3-pyridinyl)pyridine-2-carboxamide
SMILESO=C(Nc1cccc(-c2nncn2C2CC2)c1)c1cc(-c2ccc(F)nc2)ccn1
InChIInChI=1S/C22H17FN6O/c23-20-7-4-16(12-25-20)14-8-9-24-19(11-14)22(30)27-17-3-1-2-15(10-17)21-28-26-13-29(21)18-5-6-18/h1-4,7-13,18H,5-6H2,(H,27,30)
InChIKeyVEIPVPSITFJJBD-UHFFFAOYSA-N
MW400.42 g/mol
LogP4.13
Rot. Bonds5

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

N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(6-fluoro-3-pyridinyl)pyridine-2-carboxamide (PubChem CID 58102944) has the molecular formula C22H17FN6O and a molecular weight of 400.42 g/mol. Its IUPAC name is N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(6-fluoro-3-pyridinyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(6-fluoro-3-pyridinyl)pyridine-2-carboxamide
PubChem CID58102944
Molecular FormulaC22H17FN6O
Molecular Weight400.42 g/mol
Exact Mass400.14
IUPAC NameN-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(6-fluoro-3-pyridinyl)pyridine-2-carboxamide
SMILESO=C(Nc1cccc(-c2nncn2C2CC2)c1)c1cc(-c2ccc(F)nc2)ccn1
InChIInChI=1S/C22H17FN6O/c23-20-7-4-16(12-25-20)14-8-9-24-19(11-14)22(30)27-17-3-1-2-15(10-17)21-28-26-13-29(21)18-5-6-18/h1-4,7-13,18H,5-6H2,(H,27,30)
InChIKeyVEIPVPSITFJJBD-UHFFFAOYSA-N
XLogP4.13
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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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-fluoro-3-pyridinyl)pyridine-2-carboxamide?
The IUPAC name of N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(6-fluoro-3-pyridinyl)pyridine-2-carboxamide (CID 58102944) is N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(6-fluoro-3-pyridinyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(6-fluoro-3-pyridinyl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(6-fluoro-3-pyridinyl)pyridine-2-carboxamide is O=C(Nc1cccc(-c2nncn2C2CC2)c1)c1cc(-c2ccc(F)nc2)ccn1.
What is the InChIKey of N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(6-fluoro-3-pyridinyl)pyridine-2-carboxamide?
The InChIKey is VEIPVPSITFJJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O/c23-20-7-4-16(12-25-20)14-8-9-24-19(11-14)22(30)27-17-3-1-2-15(10-17)21-28-26-13-29(21)18-5-6-18/h1-4,7-13,18H,5-6H2,(H,27,30).
What are the key properties of N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(6-fluoro-3-pyridinyl)pyridine-2-carboxamide?
N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(6-fluoro-3-pyridinyl)pyridine-2-carboxamide has a molecular weight of 400.42 g/mol, XLogP of 4.13, 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-fluoro-3-pyridinyl)pyridine-2-carboxamide is sourced from PubChem (CID 58102944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).