2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-fluoro-2H-triazol-4-yl)pyridine

C21H18F2N6O — CID 118971728

IUPAC2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-fluoro-2H-triazol-4-yl)pyridine
SMILESCn1cnc(-c2cc(-c3n[nH]nc3F)ccn2)c1-c1ccc(F)cc1OCC1CC1
InChIInChI=1S/C21H18F2N6O/c1-29-11-25-19(16-8-13(6-7-24-16)18-21(23)27-28-26-18)20(29)15-5-4-14(22)9-17(15)30-10-12-2-3-12/h4-9,11-12H,2-3,10H2,1H3,(H,26,27,28)
InChIKeyKSVLYGYZCVITGZ-UHFFFAOYSA-N
MW408.41 g/mol
LogP4.00
Rot. Bonds6

About 2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-fluoro-2H-triazol-4-yl)pyridine

2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-fluoro-2H-triazol-4-yl)pyridine (PubChem CID 118971728) has the molecular formula C21H18F2N6O and a molecular weight of 408.41 g/mol. Its IUPAC name is 2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-fluoro-2H-triazol-4-yl)pyridine.

Molecular Properties

Compound Name2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-fluoro-2H-triazol-4-yl)pyridine
PubChem CID118971728
Molecular FormulaC21H18F2N6O
Molecular Weight408.41 g/mol
Exact Mass408.15
IUPAC Name2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-fluoro-2H-triazol-4-yl)pyridine
SMILESCn1cnc(-c2cc(-c3n[nH]nc3F)ccn2)c1-c1ccc(F)cc1OCC1CC1
InChIInChI=1S/C21H18F2N6O/c1-29-11-25-19(16-8-13(6-7-24-16)18-21(23)27-28-26-18)20(29)15-5-4-14(22)9-17(15)30-10-12-2-3-12/h4-9,11-12H,2-3,10H2,1H3,(H,26,27,28)
InChIKeyKSVLYGYZCVITGZ-UHFFFAOYSA-N
XLogP4.00
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-fluoro-2H-triazol-4-yl)pyridine?
The IUPAC name of 2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-fluoro-2H-triazol-4-yl)pyridine (CID 118971728) is 2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-fluoro-2H-triazol-4-yl)pyridine.
What is the SMILES notation for 2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-fluoro-2H-triazol-4-yl)pyridine?
The canonical SMILES for 2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-fluoro-2H-triazol-4-yl)pyridine is Cn1cnc(-c2cc(-c3n[nH]nc3F)ccn2)c1-c1ccc(F)cc1OCC1CC1.
What is the InChIKey of 2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-fluoro-2H-triazol-4-yl)pyridine?
The InChIKey is KSVLYGYZCVITGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O/c1-29-11-25-19(16-8-13(6-7-24-16)18-21(23)27-28-26-18)20(29)15-5-4-14(22)9-17(15)30-10-12-2-3-12/h4-9,11-12H,2-3,10H2,1H3,(H,26,27,28).
What are the key properties of 2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-fluoro-2H-triazol-4-yl)pyridine?
2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-fluoro-2H-triazol-4-yl)pyridine has a molecular weight of 408.41 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-fluoro-2H-triazol-4-yl)pyridine is sourced from PubChem (CID 118971728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).