3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]-(2,2,2-trifluoroacetyl)amino]-3-methyl-2-pyridinyl]benzoic acid

C26H17F5N2O6 — CID 165362070

About 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]-(2,2,2-trifluoroacetyl)amino]-3-methyl-2-pyridinyl]benzoic acid

3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]-(2,2,2-trifluoroacetyl)amino]-3-methyl-2-pyridinyl]benzoic acid (PubChem CID 165362070) has the molecular formula C26H17F5N2O6 and a molecular weight of 548.42 g/mol. Its IUPAC name is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]-(2,2,2-trifluoroacetyl)amino]-3-methyl-2-pyridinyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]-(2,2,2-trifluoroacetyl)amino]-3-methyl-2-pyridinyl]benzoic acid
• PubChem CID: 165362070
• Molecular Formula: C26H17F5N2O6
• Molecular Weight: 548.42 g/mol
• Exact Mass: 548.10
• IUPAC Name: 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]-(2,2,2-trifluoroacetyl)amino]-3-methyl-2-pyridinyl]benzoic acid
• SMILES: Cc1ccc(N(C(=O)C(F)(F)F)C(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1
• InChI: InChI=1S/C26H17F5N2O6/c1-13-5-8-19(32-20(13)14-3-2-4-15(11-14)21(34)35)33(23(37)25(27,28)29)22(36)24(9-10-24)16-6-7-17-18(12-16)39-26(30,31)38-17/h2-8,11-12H,9-10H2,1H3,(H,34,35)
• InChIKey: TVUKCGHBJUFZGM-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.42
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]-(2,2,2-trifluoroacetyl)amino]-3-methyl-2-pyridinyl]benzoic acid?

The IUPAC name of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]-(2,2,2-trifluoroacetyl)amino]-3-methyl-2-pyridinyl]benzoic acid (CID 165362070) is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]-(2,2,2-trifluoroacetyl)amino]-3-methyl-2-pyridinyl]benzoic acid.

What is the SMILES notation for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]-(2,2,2-trifluoroacetyl)amino]-3-methyl-2-pyridinyl]benzoic acid?

The canonical SMILES for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]-(2,2,2-trifluoroacetyl)amino]-3-methyl-2-pyridinyl]benzoic acid is Cc1ccc(N(C(=O)C(F)(F)F)C(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1.

What is the InChIKey of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]-(2,2,2-trifluoroacetyl)amino]-3-methyl-2-pyridinyl]benzoic acid?

The InChIKey is TVUKCGHBJUFZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F5N2O6/c1-13-5-8-19(32-20(13)14-3-2-4-15(11-14)21(34)35)33(23(37)25(27,28)29)22(36)24(9-10-24)16-6-7-17-18(12-16)39-26(30,31)38-17/h2-8,11-12H,9-10H2,1H3,(H,34,35).

What are the key properties of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]-(2,2,2-trifluoroacetyl)amino]-3-methyl-2-pyridinyl]benzoic acid?

3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]-(2,2,2-trifluoroacetyl)amino]-3-methyl-2-pyridinyl]benzoic acid has a molecular weight of 548.42 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]-(2,2,2-trifluoroacetyl)amino]-3-methyl-2-pyridinyl]benzoic acid is sourced from PubChem (CID 165362070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).