(7R)-7-[2-(1,1-difluoroethyl)phenyl]-2-[6-methoxy-5-(4-methylimidazol-1-yl)-3,4-didehydropyridin-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C23H20F2N6O — CID 149310241

IUPAC(7R)-7-[2-(1,1-difluoroethyl)phenyl]-2-[6-methoxy-5-(4-methylimidazol-1-yl)-3,4-didehydropyridin-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCOc1nc(-c2nc3n(n2)CC[C@@H]3c2ccccc2C(C)(F)F)c#cc1-n1cnc(C)c1
InChIInChI=1S/C23H20F2N6O/c1-14-12-30(13-26-14)19-9-8-18(27-22(19)32-3)20-28-21-16(10-11-31(21)29-20)15-6-4-5-7-17(15)23(2,24)25/h4-7,12-13,16H,10-11H2,1-3H3/t16-/m1/s1
InChIKeyXYLWHUIYZJGGBO-MRXNPFEDSA-N
MW434.45 g/mol
LogP4.09
Rot. Bonds5

About (7R)-7-[2-(1,1-difluoroethyl)phenyl]-2-[6-methoxy-5-(4-methylimidazol-1-yl)-3,4-didehydropyridin-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

(7R)-7-[2-(1,1-difluoroethyl)phenyl]-2-[6-methoxy-5-(4-methylimidazol-1-yl)-3,4-didehydropyridin-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 149310241) has the molecular formula C23H20F2N6O and a molecular weight of 434.45 g/mol. Its IUPAC name is (7R)-7-[2-(1,1-difluoroethyl)phenyl]-2-[6-methoxy-5-(4-methylimidazol-1-yl)-3,4-didehydropyridin-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(7R)-7-[2-(1,1-difluoroethyl)phenyl]-2-[6-methoxy-5-(4-methylimidazol-1-yl)-3,4-didehydropyridin-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID149310241
Molecular FormulaC23H20F2N6O
Molecular Weight434.45 g/mol
Exact Mass434.17
IUPAC Name(7R)-7-[2-(1,1-difluoroethyl)phenyl]-2-[6-methoxy-5-(4-methylimidazol-1-yl)-3,4-didehydropyridin-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCOc1nc(-c2nc3n(n2)CC[C@@H]3c2ccccc2C(C)(F)F)c#cc1-n1cnc(C)c1
InChIInChI=1S/C23H20F2N6O/c1-14-12-30(13-26-14)19-9-8-18(27-22(19)32-3)20-28-21-16(10-11-31(21)29-20)15-6-4-5-7-17(15)23(2,24)25/h4-7,12-13,16H,10-11H2,1-3H3/t16-/m1/s1
InChIKeyXYLWHUIYZJGGBO-MRXNPFEDSA-N
XLogP4.09
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(8R)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 159586904
(7S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2H-pyridin-1-yl]ethenyl]-7-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 87175314
(8R)-6,6-difluoro-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine
CID 70226905
2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;sulfuric acid
CID 66623621
8-(3-tert-butyl-2-methoxyphenyl)-2-[5-(4-methylimidazol-1-yl)-6-methylperoxy-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 87147414
8-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 66778067
(8R)-8-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 70228089
2-[2-[5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 66839134
[3-(4-methylimidazol-1-yl)-6-[(E)-2-[8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl]methanol
CID 58351059
8-(2-fluorophenyl)-2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 66839687
(8R)-8-(2-chlorophenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 66857407
(8S)-2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 90926050

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[2-(1,1-difluoroethyl)phenyl]-2-[6-methoxy-5-(4-methylimidazol-1-yl)-3,4-didehydropyridin-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (7R)-7-[2-(1,1-difluoroethyl)phenyl]-2-[6-methoxy-5-(4-methylimidazol-1-yl)-3,4-didehydropyridin-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 149310241) is (7R)-7-[2-(1,1-difluoroethyl)phenyl]-2-[6-methoxy-5-(4-methylimidazol-1-yl)-3,4-didehydropyridin-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for (7R)-7-[2-(1,1-difluoroethyl)phenyl]-2-[6-methoxy-5-(4-methylimidazol-1-yl)-3,4-didehydropyridin-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (7R)-7-[2-(1,1-difluoroethyl)phenyl]-2-[6-methoxy-5-(4-methylimidazol-1-yl)-3,4-didehydropyridin-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is COc1nc(-c2nc3n(n2)CC[C@@H]3c2ccccc2C(C)(F)F)c#cc1-n1cnc(C)c1.
What is the InChIKey of (7R)-7-[2-(1,1-difluoroethyl)phenyl]-2-[6-methoxy-5-(4-methylimidazol-1-yl)-3,4-didehydropyridin-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is XYLWHUIYZJGGBO-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H20F2N6O/c1-14-12-30(13-26-14)19-9-8-18(27-22(19)32-3)20-28-21-16(10-11-31(21)29-20)15-6-4-5-7-17(15)23(2,24)25/h4-7,12-13,16H,10-11H2,1-3H3/t16-/m1/s1.
What are the key properties of (7R)-7-[2-(1,1-difluoroethyl)phenyl]-2-[6-methoxy-5-(4-methylimidazol-1-yl)-3,4-didehydropyridin-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(7R)-7-[2-(1,1-difluoroethyl)phenyl]-2-[6-methoxy-5-(4-methylimidazol-1-yl)-3,4-didehydropyridin-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 434.45 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[2-(1,1-difluoroethyl)phenyl]-2-[6-methoxy-5-(4-methylimidazol-1-yl)-3,4-didehydropyridin-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 149310241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).