3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-6-methylcyclohexa-1,3-diene-1-carboxylic acid

C25H22F2N2O5 — CID 153213278

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

3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-6-methylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 153213278) has the molecular formula C25H22F2N2O5 and a molecular weight of 468.46 g/mol. Its IUPAC name is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-6-methylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-6-methylcyclohexa-1,3-diene-1-carboxylic acid
• PubChem CID: 153213278
• Molecular Formula: C25H22F2N2O5
• Molecular Weight: 468.46 g/mol
• Exact Mass: 468.15
• IUPAC Name: 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-6-methylcyclohexa-1,3-diene-1-carboxylic acid
• SMILES: Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1C1=CCC(C)C(C(=O)O)=C1
• InChI: InChI=1S/C25H22F2N2O5/c1-13-3-5-15(11-17(13)22(30)31)21-14(2)4-8-20(28-21)29-23(32)24(9-10-24)16-6-7-18-19(12-16)34-25(26,27)33-18/h4-8,11-13H,3,9-10H2,1-2H3,(H,30,31)(H,28,29,32)
• InChIKey: WMFHTZDLAHTRDJ-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.46
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-6-methylcyclohexa-1,3-diene-1-carboxylic acid (CID 153213278) is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-6-methylcyclohexa-1,3-diene-1-carboxylic acid.

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

The canonical SMILES for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-6-methylcyclohexa-1,3-diene-1-carboxylic acid is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1C1=CCC(C)C(C(=O)O)=C1.

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

The InChIKey is WMFHTZDLAHTRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O5/c1-13-3-5-15(11-17(13)22(30)31)21-14(2)4-8-20(28-21)29-23(32)24(9-10-24)16-6-7-18-19(12-16)34-25(26,27)33-18/h4-8,11-13H,3,9-10H2,1-2H3,(H,30,31)(H,28,29,32).

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

3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-6-methylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 468.46 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-6-methylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 153213278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).