N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-1-yl]pyridine-2-carboxamide

C22H18F3N7O2 — CID 58103086

IUPACN-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-1-yl]pyridine-2-carboxamide
SMILESO=C(Nc1cccc(-c2nncn2C2CC2)c1)c1cc(-n2cnc(C(O)C(F)(F)F)c2)ccn1
InChIInChI=1S/C22H18F3N7O2/c23-22(24,25)19(33)18-10-31(11-27-18)16-6-7-26-17(9-16)21(34)29-14-3-1-2-13(8-14)20-30-28-12-32(20)15-4-5-15/h1-3,6-12,15,19,33H,4-5H2,(H,29,34)
InChIKeyIMIYTEJJZKVFNR-UHFFFAOYSA-N
MW469.43 g/mol
LogP3.71
Rot. Bonds6

About N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-1-yl]pyridine-2-carboxamide

N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-1-yl]pyridine-2-carboxamide (PubChem CID 58103086) has the molecular formula C22H18F3N7O2 and a molecular weight of 469.43 g/mol. Its IUPAC name is N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-1-yl]pyridine-2-carboxamide
PubChem CID58103086
Molecular FormulaC22H18F3N7O2
Molecular Weight469.43 g/mol
Exact Mass469.15
IUPAC NameN-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-1-yl]pyridine-2-carboxamide
SMILESO=C(Nc1cccc(-c2nncn2C2CC2)c1)c1cc(-n2cnc(C(O)C(F)(F)F)c2)ccn1
InChIInChI=1S/C22H18F3N7O2/c23-22(24,25)19(33)18-10-31(11-27-18)16-6-7-26-17(9-16)21(34)29-14-3-1-2-13(8-14)20-30-28-12-32(20)15-4-5-15/h1-3,6-12,15,19,33H,4-5H2,(H,29,34)
InChIKeyIMIYTEJJZKVFNR-UHFFFAOYSA-N
XLogP3.71
TPSA110.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.43
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-[4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-1-yl]pyridine-2-carboxamide?
The IUPAC name of N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-1-yl]pyridine-2-carboxamide (CID 58103086) is N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-1-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-1-yl]pyridine-2-carboxamide is O=C(Nc1cccc(-c2nncn2C2CC2)c1)c1cc(-n2cnc(C(O)C(F)(F)F)c2)ccn1.
What is the InChIKey of N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-1-yl]pyridine-2-carboxamide?
The InChIKey is IMIYTEJJZKVFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N7O2/c23-22(24,25)19(33)18-10-31(11-27-18)16-6-7-26-17(9-16)21(34)29-14-3-1-2-13(8-14)20-30-28-12-32(20)15-4-5-15/h1-3,6-12,15,19,33H,4-5H2,(H,29,34).
What are the key properties of N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-1-yl]pyridine-2-carboxamide?
N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-1-yl]pyridine-2-carboxamide has a molecular weight of 469.43 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 58103086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).