(8S)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-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

C25H22F2N6O3 — CID 91360630

About (8S)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-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

(8S)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-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 (PubChem CID 91360630) has the molecular formula C25H22F2N6O3 and a molecular weight of 492.49 g/mol. Its IUPAC name is (8S)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-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.

Molecular Properties

• Compound Name: (8S)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-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
• PubChem CID: 91360630
• Molecular Formula: C25H22F2N6O3
• Molecular Weight: 492.49 g/mol
• Exact Mass: 492.17
• IUPAC Name: (8S)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-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
• SMILES: COc1nc(C=Cc2nc3n(n2)CCC[C@H]3c2cccc3c2OC(F)(F)O3)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C25H22F2N6O3/c1-15-13-32(14-28-15)19-10-8-16(29-24(19)34-2)9-11-21-30-23-18(6-4-12-33(23)31-21)17-5-3-7-20-22(17)36-25(26,27)35-20/h3,5,7-11,13-14,18H,4,6,12H2,1-2H3/t18-/m0/s1
• InChIKey: ALLBJDAVOSHFJT-SFHVURJKSA-N
• XLogP: 4.59
• TPSA: 89.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.49
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (8S)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-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?

The IUPAC name of (8S)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-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 91360630) is (8S)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-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.

What is the SMILES notation for (8S)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-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?

The canonical SMILES for (8S)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-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 is COc1nc(C=Cc2nc3n(n2)CCC[C@H]3c2cccc3c2OC(F)(F)O3)ccc1-n1cnc(C)c1.

What is the InChIKey of (8S)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-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?

The InChIKey is ALLBJDAVOSHFJT-SFHVURJKSA-N. The full InChI is InChI=1S/C25H22F2N6O3/c1-15-13-32(14-28-15)19-10-8-16(29-24(19)34-2)9-11-21-30-23-18(6-4-12-33(23)31-21)17-5-3-7-20-22(17)36-25(26,27)35-20/h3,5,7-11,13-14,18H,4,6,12H2,1-2H3/t18-/m0/s1.

What are the key properties of (8S)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-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?

(8S)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-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 has a molecular weight of 492.49 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-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 is sourced from PubChem (CID 91360630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).