3,5-difluoro-4-[3-fluoro-6-[[4-[5-hydroxy-5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]benzoic acid

C30H31F3N4O7 — CID 77158820

About 3,5-difluoro-4-[3-fluoro-6-[[4-[5-hydroxy-5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]benzoic acid

3,5-difluoro-4-[3-fluoro-6-[[4-[5-hydroxy-5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]benzoic acid (PubChem CID 77158820) has the molecular formula C30H31F3N4O7 and a molecular weight of 616.59 g/mol. Its IUPAC name is 3,5-difluoro-4-[3-fluoro-6-[[4-[5-hydroxy-5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]benzoic acid.

Molecular Properties

• Compound Name: 3,5-difluoro-4-[3-fluoro-6-[[4-[5-hydroxy-5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]benzoic acid
• PubChem CID: 77158820
• Molecular Formula: C30H31F3N4O7
• Molecular Weight: 616.59 g/mol
• Exact Mass: 616.21
• IUPAC Name: 3,5-difluoro-4-[3-fluoro-6-[[4-[5-hydroxy-5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]benzoic acid
• SMILES: CC1OC(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C(=O)O)cc3F)n2)CC(NC(=O)OC(C)(C)C)C1(C)O
• InChI: InChI=1S/C30H31F3N4O7/c1-14-30(5,42)23(37-28(41)44-29(2,3)4)12-22(43-14)16-8-9-34-13-21(16)36-26(38)20-7-6-17(31)25(35-20)24-18(32)10-15(27(39)40)11-19(24)33/h6-11,13-14,22-23,42H,12H2,1-5H3,(H,36,38)(H,37,41)(H,39,40)
• InChIKey: HICYLCRJAQVGAX-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 159.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.59
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[3-fluoro-6-[[4-[5-hydroxy-5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]benzoic acid?

The IUPAC name of 3,5-difluoro-4-[3-fluoro-6-[[4-[5-hydroxy-5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]benzoic acid (CID 77158820) is 3,5-difluoro-4-[3-fluoro-6-[[4-[5-hydroxy-5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]benzoic acid.

What is the SMILES notation for 3,5-difluoro-4-[3-fluoro-6-[[4-[5-hydroxy-5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]benzoic acid?

The canonical SMILES for 3,5-difluoro-4-[3-fluoro-6-[[4-[5-hydroxy-5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]benzoic acid is CC1OC(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C(=O)O)cc3F)n2)CC(NC(=O)OC(C)(C)C)C1(C)O.

What is the InChIKey of 3,5-difluoro-4-[3-fluoro-6-[[4-[5-hydroxy-5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]benzoic acid?

The InChIKey is HICYLCRJAQVGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O7/c1-14-30(5,42)23(37-28(41)44-29(2,3)4)12-22(43-14)16-8-9-34-13-21(16)36-26(38)20-7-6-17(31)25(35-20)24-18(32)10-15(27(39)40)11-19(24)33/h6-11,13-14,22-23,42H,12H2,1-5H3,(H,36,38)(H,37,41)(H,39,40).

What are the key properties of 3,5-difluoro-4-[3-fluoro-6-[[4-[5-hydroxy-5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]benzoic acid?

3,5-difluoro-4-[3-fluoro-6-[[4-[5-hydroxy-5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]benzoic acid has a molecular weight of 616.59 g/mol, XLogP of 5.01, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-difluoro-4-[3-fluoro-6-[[4-[5-hydroxy-5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 77158820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).