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

C48H36F6N4O10 — CID 123810418

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

3-[[2-(3-carboxy-5-fluorophenyl)-6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-pyridinyl]methyl]-5-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-4-fluorobenzoic acid (PubChem CID 123810418) has the molecular formula C48H36F6N4O10 and a molecular weight of 942.82 g/mol. Its IUPAC name is 3-[[2-(3-carboxy-5-fluorophenyl)-6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-pyridinyl]methyl]-5-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-4-fluorobenzoic acid.

Molecular Properties

• Compound Name: 3-[[2-(3-carboxy-5-fluorophenyl)-6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-pyridinyl]methyl]-5-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-4-fluorobenzoic acid
• PubChem CID: 123810418
• Molecular Formula: C48H36F6N4O10
• Molecular Weight: 942.82 g/mol
• Exact Mass: 942.23
• IUPAC Name: 3-[[2-(3-carboxy-5-fluorophenyl)-6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-pyridinyl]methyl]-5-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-4-fluorobenzoic acid
• SMILES: Cc1ccc(NC(=O)C(C)(C)c2ccc3c(c2)OC(F)(F)O3)nc1-c1cc(C(=O)O)cc(Cc2ccc(NC(=O)C(C)(C)c3ccc4c(c3)OC(F)(F)O4)nc2-c2cc(F)cc(C(=O)O)c2)c1F
• InChI: InChI=1S/C48H36F6N4O10/c1-22-6-12-36(57-43(63)45(2,3)28-8-10-32-34(20-28)67-47(51,52)65-32)55-39(22)31-19-27(42(61)62)15-24(38(31)50)14-23-7-13-37(56-40(23)25-16-26(41(59)60)18-30(49)17-25)58-44(64)46(4,5)29-9-11-33-35(21-29)68-48(53,54)66-33/h6-13,15-21H,14H2,1-5H3,(H,59,60)(H,61,62)(H,55,57,63)(H,56,58,64)
• InChIKey: ZXMISQYFZSEKDU-UHFFFAOYSA-N
• XLogP: 9.86
• TPSA: 195.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.82
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[[2-(3-carboxy-5-fluorophenyl)-6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-pyridinyl]methyl]-5-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-4-fluorobenzoic acid (CID 123810418) is 3-[[2-(3-carboxy-5-fluorophenyl)-6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-pyridinyl]methyl]-5-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-4-fluorobenzoic acid.

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

The canonical SMILES for 3-[[2-(3-carboxy-5-fluorophenyl)-6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-pyridinyl]methyl]-5-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-4-fluorobenzoic acid is Cc1ccc(NC(=O)C(C)(C)c2ccc3c(c2)OC(F)(F)O3)nc1-c1cc(C(=O)O)cc(Cc2ccc(NC(=O)C(C)(C)c3ccc4c(c3)OC(F)(F)O4)nc2-c2cc(F)cc(C(=O)O)c2)c1F.

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

The InChIKey is ZXMISQYFZSEKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36F6N4O10/c1-22-6-12-36(57-43(63)45(2,3)28-8-10-32-34(20-28)67-47(51,52)65-32)55-39(22)31-19-27(42(61)62)15-24(38(31)50)14-23-7-13-37(56-40(23)25-16-26(41(59)60)18-30(49)17-25)58-44(64)46(4,5)29-9-11-33-35(21-29)68-48(53,54)66-33/h6-13,15-21H,14H2,1-5H3,(H,59,60)(H,61,62)(H,55,57,63)(H,56,58,64).

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

3-[[2-(3-carboxy-5-fluorophenyl)-6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-pyridinyl]methyl]-5-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-4-fluorobenzoic acid has a molecular weight of 942.82 g/mol, XLogP of 9.86, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(3-carboxy-5-fluorophenyl)-6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-pyridinyl]methyl]-5-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-4-fluorobenzoic acid is sourced from PubChem (CID 123810418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).