1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-methyl-2-pyridinyl]ethanone

C30H29F2NO6 — CID 58347370

About 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-methyl-2-pyridinyl]ethanone

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-methyl-2-pyridinyl]ethanone (PubChem CID 58347370) has the molecular formula C30H29F2NO6 and a molecular weight of 537.56 g/mol. Its IUPAC name is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-methyl-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-methyl-2-pyridinyl]ethanone
• PubChem CID: 58347370
• Molecular Formula: C30H29F2NO6
• Molecular Weight: 537.56 g/mol
• Exact Mass: 537.20
• IUPAC Name: 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-methyl-2-pyridinyl]ethanone
• SMILES: Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(OC[C@@H]2COC(C)(C)O2)cc1
• InChI: InChI=1S/C30H29F2NO6/c1-18-4-8-21(15-26(34)29(12-13-29)20-7-11-24-25(14-20)39-30(31,32)38-24)33-27(18)19-5-9-22(10-6-19)35-16-23-17-36-28(2,3)37-23/h4-11,14,23H,12-13,15-17H2,1-3H3/t23-/m1/s1
• InChIKey: WNEGKGUPYAJFEE-HSZRJFAPSA-N
• XLogP: 5.75
• TPSA: 76.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.56
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
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-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-methyl-2-pyridinyl]ethanone?

The IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-methyl-2-pyridinyl]ethanone (CID 58347370) is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-methyl-2-pyridinyl]ethanone.

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

The canonical SMILES for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-methyl-2-pyridinyl]ethanone is Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(OC[C@@H]2COC(C)(C)O2)cc1.

What is the InChIKey of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-methyl-2-pyridinyl]ethanone?

The InChIKey is WNEGKGUPYAJFEE-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H29F2NO6/c1-18-4-8-21(15-26(34)29(12-13-29)20-7-11-24-25(14-20)39-30(31,32)38-24)33-27(18)19-5-9-22(10-6-19)35-16-23-17-36-28(2,3)37-23/h4-11,14,23H,12-13,15-17H2,1-3H3/t23-/m1/s1.

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

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-methyl-2-pyridinyl]ethanone has a molecular weight of 537.56 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 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-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-methyl-2-pyridinyl]ethanone is sourced from PubChem (CID 58347370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).