3-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-4-fluorobenzoic acid;3-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;ethane

C50H44F6N4O10 — CID 144746879

About 3-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-4-fluorobenzoic acid;3-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;ethane

3-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-4-fluorobenzoic acid;3-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;ethane (PubChem CID 144746879) has the molecular formula C50H44F6N4O10 and a molecular weight of 974.91 g/mol. Its IUPAC name is 3-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-4-fluorobenzoic acid;3-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;ethane.

Molecular Properties

• Compound Name: 3-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-4-fluorobenzoic acid;3-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;ethane
• PubChem CID: 144746879
• Molecular Formula: C50H44F6N4O10
• Molecular Weight: 974.91 g/mol
• Exact Mass: 974.30
• IUPAC Name: 3-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-4-fluorobenzoic acid;3-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;ethane
• SMILES: CC.Cc1ccc(NC(=O)C(C)(C)c2ccc3c(c2)OC(F)(F)O3)nc1-c1cc(C(=O)O)ccc1F.Cc1ccc(NC(=O)C(C)(C)c2ccc3c(c2)OC(F)(F)O3)nc1-c1cc(F)cc(C(=O)O)c1
• InChI: InChI=1S/2C24H19F3N2O5.C2H6/c1-12-4-9-19(28-20(12)15-10-13(21(30)31)5-7-16(15)25)29-22(32)23(2,3)14-6-8-17-18(11-14)34-24(26,27)33-17;1-12-4-7-19(28-20(12)13-8-14(21(30)31)10-16(25)9-13)29-22(32)23(2,3)15-5-6-17-18(11-15)34-24(26,27)33-17;1-2/h2*4-11H,1-3H3,(H,30,31)(H,28,29,32);1-2H3
• InChIKey: WEQBSRQPUGSXJX-UHFFFAOYSA-N
• XLogP: 11.29
• TPSA: 195.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.91
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-4-fluorobenzoic acid;3-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;ethane?

The IUPAC name of 3-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-4-fluorobenzoic acid;3-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;ethane (CID 144746879) is 3-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-4-fluorobenzoic acid;3-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;ethane.

What is the SMILES notation for 3-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-4-fluorobenzoic acid;3-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;ethane?

The canonical SMILES for 3-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-4-fluorobenzoic acid;3-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;ethane is CC.Cc1ccc(NC(=O)C(C)(C)c2ccc3c(c2)OC(F)(F)O3)nc1-c1cc(C(=O)O)ccc1F.Cc1ccc(NC(=O)C(C)(C)c2ccc3c(c2)OC(F)(F)O3)nc1-c1cc(F)cc(C(=O)O)c1.

What is the InChIKey of 3-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-4-fluorobenzoic acid;3-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;ethane?

The InChIKey is WEQBSRQPUGSXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H19F3N2O5.C2H6/c1-12-4-9-19(28-20(12)15-10-13(21(30)31)5-7-16(15)25)29-22(32)23(2,3)14-6-8-17-18(11-14)34-24(26,27)33-17;1-12-4-7-19(28-20(12)13-8-14(21(30)31)10-16(25)9-13)29-22(32)23(2,3)15-5-6-17-18(11-15)34-24(26,27)33-17;1-2/h2*4-11H,1-3H3,(H,30,31)(H,28,29,32);1-2H3.

What are the key properties of 3-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-4-fluorobenzoic acid;3-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;ethane?

3-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-4-fluorobenzoic acid;3-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;ethane has a molecular weight of 974.91 g/mol, XLogP of 11.29, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-4-fluorobenzoic acid;3-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;ethane is sourced from PubChem (CID 144746879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).