2-[4-[(2S,4R)-4-amino-6,6-dimethyloxan-2-yl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-5-fluoro-2-pyridinyl]ethanone

C27H28F3N3O4 — CID 146790883

About 2-[4-[(2S,4R)-4-amino-6,6-dimethyloxan-2-yl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-5-fluoro-2-pyridinyl]ethanone

2-[4-[(2S,4R)-4-amino-6,6-dimethyloxan-2-yl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-5-fluoro-2-pyridinyl]ethanone (PubChem CID 146790883) has the molecular formula C27H28F3N3O4 and a molecular weight of 515.53 g/mol. Its IUPAC name is 2-[4-[(2S,4R)-4-amino-6,6-dimethyloxan-2-yl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-5-fluoro-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[(2S,4R)-4-amino-6,6-dimethyloxan-2-yl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-5-fluoro-2-pyridinyl]ethanone
• PubChem CID: 146790883
• Molecular Formula: C27H28F3N3O4
• Molecular Weight: 515.53 g/mol
• Exact Mass: 515.20
• IUPAC Name: 2-[4-[(2S,4R)-4-amino-6,6-dimethyloxan-2-yl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-5-fluoro-2-pyridinyl]ethanone
• SMILES: CC1(C)C[C@H](N)C[C@@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(OCCO)cc3F)n2)O1
• InChI: InChI=1S/C27H28F3N3O4/c1-27(2)13-16(31)10-24(37-27)18-5-6-32-14-15(18)9-23(35)22-4-3-19(28)26(33-22)25-20(29)11-17(12-21(25)30)36-8-7-34/h3-6,11-12,14,16,24,34H,7-10,13,31H2,1-2H3/t16-,24+/m1/s1
• InChIKey: RVUJXLVDWQCMMW-GYCJOSAFSA-N
• XLogP: 4.31
• TPSA: 107.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• 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-[(2S,4R)-4-amino-6,6-dimethyloxan-2-yl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-5-fluoro-2-pyridinyl]ethanone?

The IUPAC name of 2-[4-[(2S,4R)-4-amino-6,6-dimethyloxan-2-yl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-5-fluoro-2-pyridinyl]ethanone (CID 146790883) is 2-[4-[(2S,4R)-4-amino-6,6-dimethyloxan-2-yl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-5-fluoro-2-pyridinyl]ethanone.

What is the SMILES notation for 2-[4-[(2S,4R)-4-amino-6,6-dimethyloxan-2-yl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-5-fluoro-2-pyridinyl]ethanone?

The canonical SMILES for 2-[4-[(2S,4R)-4-amino-6,6-dimethyloxan-2-yl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-5-fluoro-2-pyridinyl]ethanone is CC1(C)C[C@H](N)C[C@@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(OCCO)cc3F)n2)O1.

What is the InChIKey of 2-[4-[(2S,4R)-4-amino-6,6-dimethyloxan-2-yl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-5-fluoro-2-pyridinyl]ethanone?

The InChIKey is RVUJXLVDWQCMMW-GYCJOSAFSA-N. The full InChI is InChI=1S/C27H28F3N3O4/c1-27(2)13-16(31)10-24(37-27)18-5-6-32-14-15(18)9-23(35)22-4-3-19(28)26(33-22)25-20(29)11-17(12-21(25)30)36-8-7-34/h3-6,11-12,14,16,24,34H,7-10,13,31H2,1-2H3/t16-,24+/m1/s1.

What are the key properties of 2-[4-[(2S,4R)-4-amino-6,6-dimethyloxan-2-yl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-5-fluoro-2-pyridinyl]ethanone?

2-[4-[(2S,4R)-4-amino-6,6-dimethyloxan-2-yl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-5-fluoro-2-pyridinyl]ethanone has a molecular weight of 515.53 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S,4R)-4-amino-6,6-dimethyloxan-2-yl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-5-fluoro-2-pyridinyl]ethanone is sourced from PubChem (CID 146790883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).