1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;molecular hydrogen

C27H31F2NO6 — CID 159602692

About 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;molecular hydrogen

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;molecular hydrogen (PubChem CID 159602692) has the molecular formula C27H31F2NO6 and a molecular weight of 503.54 g/mol. Its IUPAC name is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;molecular hydrogen
• PubChem CID: 159602692
• Molecular Formula: C27H31F2NO6
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.21
• IUPAC Name: 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;molecular hydrogen
• SMILES: Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(OC[C@H](O)CO)cc1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C27H25F2NO6.3H2/c1-16-2-6-19(30-25(16)17-3-7-21(8-4-17)34-15-20(32)14-31)13-24(33)26(10-11-26)18-5-9-22-23(12-18)36-27(28,29)35-22;;;/h2-9,12,20,31-32H,10-11,13-15H2,1H3;3*1H/t20-;;;/m1.../s1
• InChIKey: MLRLVABDMZEUKE-BOPOOPDGSA-N
• XLogP: 4.69
• TPSA: 98.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;molecular hydrogen?

The IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;molecular hydrogen (CID 159602692) is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;molecular hydrogen.

What is the SMILES notation for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;molecular hydrogen?

The canonical SMILES for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;molecular hydrogen is Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(OC[C@H](O)CO)cc1.[H][H].[H][H].[H][H].

What is the InChIKey of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;molecular hydrogen?

The InChIKey is MLRLVABDMZEUKE-BOPOOPDGSA-N. The full InChI is InChI=1S/C27H25F2NO6.3H2/c1-16-2-6-19(30-25(16)17-3-7-21(8-4-17)34-15-20(32)14-31)13-24(33)26(10-11-26)18-5-9-22-23(12-18)36-27(28,29)35-22;;;/h2-9,12,20,31-32H,10-11,13-15H2,1H3;3*1H/t20-;;;/m1.../s1.

What are the key properties of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;molecular hydrogen?

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;molecular hydrogen has a molecular weight of 503.54 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;molecular hydrogen is sourced from PubChem (CID 159602692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).