2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-iodo-1-methyltriazol-4-yl)pyridine

C22H20FIN6O — CID 145046249

IUPAC2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-iodo-1-methyltriazol-4-yl)pyridine
SMILESCn1cnc(-c2cc(-c3nnn(C)c3I)ccn2)c1-c1ccc(F)cc1OCC1CC1
InChIInChI=1S/C22H20FIN6O/c1-29-12-26-20(17-9-14(7-8-25-17)19-22(24)30(2)28-27-19)21(29)16-6-5-15(23)10-18(16)31-11-13-3-4-13/h5-10,12-13H,3-4,11H2,1-2H3
InChIKeyNSEJDVQITPWTBB-UHFFFAOYSA-N
MW530.35 g/mol
LogP4.48
Rot. Bonds6

About 2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-iodo-1-methyltriazol-4-yl)pyridine

2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-iodo-1-methyltriazol-4-yl)pyridine (PubChem CID 145046249) has the molecular formula C22H20FIN6O and a molecular weight of 530.35 g/mol. Its IUPAC name is 2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-iodo-1-methyltriazol-4-yl)pyridine.

Molecular Properties

Compound Name2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-iodo-1-methyltriazol-4-yl)pyridine
PubChem CID145046249
Molecular FormulaC22H20FIN6O
Molecular Weight530.35 g/mol
Exact Mass530.07
IUPAC Name2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-iodo-1-methyltriazol-4-yl)pyridine
SMILESCn1cnc(-c2cc(-c3nnn(C)c3I)ccn2)c1-c1ccc(F)cc1OCC1CC1
InChIInChI=1S/C22H20FIN6O/c1-29-12-26-20(17-9-14(7-8-25-17)19-22(24)30(2)28-27-19)21(29)16-6-5-15(23)10-18(16)31-11-13-3-4-13/h5-10,12-13H,3-4,11H2,1-2H3
InChIKeyNSEJDVQITPWTBB-UHFFFAOYSA-N
XLogP4.48
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.35
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]pyridine-4-carbaldehyde
CID 118956700
2-[5-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1-methylimidazol-4-yl]-4-(5-methyl-2H-triazol-4-yl)pyridine
CID 121288277
2-[5-[2-(cyclopropylmethoxy)-4,6-difluorophenyl]-1-methylimidazol-4-yl]-4-(5-methyl-2H-triazol-4-yl)pyridine
CID 121288290
2-[5-[2-(cyclopropylmethoxy)-4-ethenylphenyl]-1-methylimidazol-4-yl]-4-ethynylpyridine
CID 130453050
2-[5-fluoro-2-[3-methyl-5-[4-(5-methyl-2H-triazol-4-yl)-2-pyridinyl]imidazol-4-yl]phenoxy]-N,N-dimethylethanamine
CID 121288284
3-[2-(cyclopropylmethoxy)-5-fluorophenyl]-1-methylpyrazol-5-amine
CID 117407229
[2-[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-2-methyl-1H-imidazol-5-yl]-4-pyridinyl]methanol
CID 118956718
6-[2-[5-(3-ethoxy-4-methylphenyl)-1-methylimidazol-4-yl]-4-pyridinyl]-3,4-dihydropyridazine
CID 145046241
2-(cyclopropylmethoxy)-4-fluoro-1-propan-2-ylbenzene
CID 145227609
5-(1,5-dimethyltriazol-4-yl)-3-(piperidin-4-ylmethoxy)pyridin-2-amine
CID 121409172
2-(cyclopropylmethoxy)-4-fluoro-1-methylbenzene;propane
CID 162532018
2-[5-(4-fluorophenyl)-1-methylimidazol-4-yl]-4-[5-(trifluoromethyl)triazolidin-4-yl]pyridine
CID 138374842

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-iodo-1-methyltriazol-4-yl)pyridine?
The IUPAC name of 2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-iodo-1-methyltriazol-4-yl)pyridine (CID 145046249) is 2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-iodo-1-methyltriazol-4-yl)pyridine.
What is the SMILES notation for 2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-iodo-1-methyltriazol-4-yl)pyridine?
The canonical SMILES for 2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-iodo-1-methyltriazol-4-yl)pyridine is Cn1cnc(-c2cc(-c3nnn(C)c3I)ccn2)c1-c1ccc(F)cc1OCC1CC1.
What is the InChIKey of 2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-iodo-1-methyltriazol-4-yl)pyridine?
The InChIKey is NSEJDVQITPWTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FIN6O/c1-29-12-26-20(17-9-14(7-8-25-17)19-22(24)30(2)28-27-19)21(29)16-6-5-15(23)10-18(16)31-11-13-3-4-13/h5-10,12-13H,3-4,11H2,1-2H3.
What are the key properties of 2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-iodo-1-methyltriazol-4-yl)pyridine?
2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-iodo-1-methyltriazol-4-yl)pyridine has a molecular weight of 530.35 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-iodo-1-methyltriazol-4-yl)pyridine is sourced from PubChem (CID 145046249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).