1-[1-(4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C24H22F3N3O3 — CID 78094410

About 1-[1-(4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-(4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 78094410) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is 1-[1-(4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 78094410
• Molecular Formula: C24H22F3N3O3
• Molecular Weight: 457.45 g/mol
• Exact Mass: 457.16
• IUPAC Name: 1-[1-(4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: COc1cc(-c2nn(C3c4cc(F)cc(F)c4CC3O)c3c2CN(C(C)=O)CC3)ccc1F
• InChI: InChI=1S/C24H22F3N3O3/c1-12(31)29-6-5-20-17(11-29)23(13-3-4-18(26)22(7-13)33-2)28-30(20)24-16-8-14(25)9-19(27)15(16)10-21(24)32/h3-4,7-9,21,24,32H,5-6,10-11H2,1-2H3
• InChIKey: VMULRQXPECIXBB-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.45
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[1-(4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 78094410) is 1-[1-(4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[1-(4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[1-(4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is COc1cc(-c2nn(C3c4cc(F)cc(F)c4CC3O)c3c2CN(C(C)=O)CC3)ccc1F.

What is the InChIKey of 1-[1-(4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is VMULRQXPECIXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c1-12(31)29-6-5-20-17(11-29)23(13-3-4-18(26)22(7-13)33-2)28-30(20)24-16-8-14(25)9-19(27)15(16)10-21(24)32/h3-4,7-9,21,24,32H,5-6,10-11H2,1-2H3.

What are the key properties of 1-[1-(4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[1-(4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 457.45 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 78094410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).