2-[4-[(2R,4R,5S,6R)-4-amino-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methoxyphenyl)-5-fluoro-2-pyridinyl]ethanone

C27H28F3N3O4 — CID 159876140

About 2-[4-[(2R,4R,5S,6R)-4-amino-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methoxyphenyl)-5-fluoro-2-pyridinyl]ethanone

2-[4-[(2R,4R,5S,6R)-4-amino-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methoxyphenyl)-5-fluoro-2-pyridinyl]ethanone (PubChem CID 159876140) has the molecular formula C27H28F3N3O4 and a molecular weight of 515.53 g/mol. Its IUPAC name is 2-[4-[(2R,4R,5S,6R)-4-amino-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methoxyphenyl)-5-fluoro-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[(2R,4R,5S,6R)-4-amino-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methoxyphenyl)-5-fluoro-2-pyridinyl]ethanone
• PubChem CID: 159876140
• Molecular Formula: C27H28F3N3O4
• Molecular Weight: 515.53 g/mol
• Exact Mass: 515.20
• IUPAC Name: 2-[4-[(2R,4R,5S,6R)-4-amino-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methoxyphenyl)-5-fluoro-2-pyridinyl]ethanone
• SMILES: CC[C@]1(O)[C@H](N)C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(OC)cc3F)n2)O[C@@H]1C
• InChI: InChI=1S/C27H28F3N3O4/c1-4-27(35)14(2)37-23(12-24(27)31)17-7-8-32-13-15(17)9-22(34)21-6-5-18(28)26(33-21)25-19(29)10-16(36-3)11-20(25)30/h5-8,10-11,13-14,23-24,35H,4,9,12,31H2,1-3H3/t14-,23-,24-,27-/m1/s1
• InChIKey: NSXUXCOQUIFVER-QQOSONIBSA-N
• XLogP: 4.31
• TPSA: 107.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.53
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R,4R,5S,6R)-4-amino-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methoxyphenyl)-5-fluoro-2-pyridinyl]ethanone?

The IUPAC name of 2-[4-[(2R,4R,5S,6R)-4-amino-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methoxyphenyl)-5-fluoro-2-pyridinyl]ethanone (CID 159876140) is 2-[4-[(2R,4R,5S,6R)-4-amino-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methoxyphenyl)-5-fluoro-2-pyridinyl]ethanone.

What is the SMILES notation for 2-[4-[(2R,4R,5S,6R)-4-amino-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methoxyphenyl)-5-fluoro-2-pyridinyl]ethanone?

The canonical SMILES for 2-[4-[(2R,4R,5S,6R)-4-amino-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methoxyphenyl)-5-fluoro-2-pyridinyl]ethanone is CC[C@]1(O)[C@H](N)C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(OC)cc3F)n2)O[C@@H]1C.

What is the InChIKey of 2-[4-[(2R,4R,5S,6R)-4-amino-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methoxyphenyl)-5-fluoro-2-pyridinyl]ethanone?

The InChIKey is NSXUXCOQUIFVER-QQOSONIBSA-N. The full InChI is InChI=1S/C27H28F3N3O4/c1-4-27(35)14(2)37-23(12-24(27)31)17-7-8-32-13-15(17)9-22(34)21-6-5-18(28)26(33-21)25-19(29)10-16(36-3)11-20(25)30/h5-8,10-11,13-14,23-24,35H,4,9,12,31H2,1-3H3/t14-,23-,24-,27-/m1/s1.

What are the key properties of 2-[4-[(2R,4R,5S,6R)-4-amino-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methoxyphenyl)-5-fluoro-2-pyridinyl]ethanone?

2-[4-[(2R,4R,5S,6R)-4-amino-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methoxyphenyl)-5-fluoro-2-pyridinyl]ethanone has a molecular weight of 515.53 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2R,4R,5S,6R)-4-amino-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methoxyphenyl)-5-fluoro-2-pyridinyl]ethanone is sourced from PubChem (CID 159876140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).