1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(5R,7R,8S)-7,8-dihydroxy-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]ethanone

C25H21F3N2O4 — CID 147570116

About 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(5R,7R,8S)-7,8-dihydroxy-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]ethanone

1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(5R,7R,8S)-7,8-dihydroxy-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]ethanone (PubChem CID 147570116) has the molecular formula C25H21F3N2O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(5R,7R,8S)-7,8-dihydroxy-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(5R,7R,8S)-7,8-dihydroxy-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]ethanone
• PubChem CID: 147570116
• Molecular Formula: C25H21F3N2O4
• Molecular Weight: 470.45 g/mol
• Exact Mass: 470.15
• IUPAC Name: 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(5R,7R,8S)-7,8-dihydroxy-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]ethanone
• SMILES: O=C(Cc1cnccc1[C@H]1C[C@@H](O)[C@H](O)C2(CC2)O1)c1ccc(F)c(-c2c(F)cccc2F)n1
• InChI: InChI=1S/C25H21F3N2O4/c26-15-2-1-3-16(27)22(15)23-17(28)4-5-18(30-23)19(31)10-13-12-29-9-6-14(13)21-11-20(32)24(33)25(34-21)7-8-25/h1-6,9,12,20-21,24,32-33H,7-8,10-11H2/t20-,21-,24+/m1/s1
• InChIKey: FUIREKTVRZEWON-LGVFNWMJSA-N
• XLogP: 3.70
• TPSA: 92.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.45
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(5R,7R,8S)-7,8-dihydroxy-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]ethanone?

The IUPAC name of 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(5R,7R,8S)-7,8-dihydroxy-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]ethanone (CID 147570116) is 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(5R,7R,8S)-7,8-dihydroxy-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]ethanone.

What is the SMILES notation for 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(5R,7R,8S)-7,8-dihydroxy-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]ethanone?

The canonical SMILES for 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(5R,7R,8S)-7,8-dihydroxy-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]ethanone is O=C(Cc1cnccc1[C@H]1C[C@@H](O)[C@H](O)C2(CC2)O1)c1ccc(F)c(-c2c(F)cccc2F)n1.

What is the InChIKey of 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(5R,7R,8S)-7,8-dihydroxy-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]ethanone?

The InChIKey is FUIREKTVRZEWON-LGVFNWMJSA-N. The full InChI is InChI=1S/C25H21F3N2O4/c26-15-2-1-3-16(27)22(15)23-17(28)4-5-18(30-23)19(31)10-13-12-29-9-6-14(13)21-11-20(32)24(33)25(34-21)7-8-25/h1-6,9,12,20-21,24,32-33H,7-8,10-11H2/t20-,21-,24+/m1/s1.

What are the key properties of 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(5R,7R,8S)-7,8-dihydroxy-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]ethanone?

1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(5R,7R,8S)-7,8-dihydroxy-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]ethanone has a molecular weight of 470.45 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(5R,7R,8S)-7,8-dihydroxy-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 147570116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).