4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzoic acid

C25H17F5N2O6 — CID 16679034

IUPAC4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C25H17F5N2O6/c1-36-17-10-12(2-4-14(17)21(33)34)20-15(24(26,27)28)5-7-19(31-20)32-22(35)23(8-9-23)13-3-6-16-18(11-13)38-25(29,30)37-16/h2-7,10-11H,8-9H2,1H3,(H,33,34)(H,31,32,35)
InChIKeyBTJWGSKMRPZBKD-UHFFFAOYSA-N
MW536.41 g/mol
LogP5.47
Rot. Bonds6

About 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzoic acid

4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzoic acid (PubChem CID 16679034) has the molecular formula C25H17F5N2O6 and a molecular weight of 536.41 g/mol. Its IUPAC name is 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzoic acid
PubChem CID16679034
Molecular FormulaC25H17F5N2O6
Molecular Weight536.41 g/mol
Exact Mass536.10
IUPAC Name4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C25H17F5N2O6/c1-36-17-10-12(2-4-14(17)21(33)34)20-15(24(26,27)28)5-7-19(31-20)32-22(35)23(8-9-23)13-3-6-16-18(11-13)38-25(29,30)37-16/h2-7,10-11H,8-9H2,1H3,(H,33,34)(H,31,32,35)
InChIKeyBTJWGSKMRPZBKD-UHFFFAOYSA-N
XLogP5.47
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.41
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzoic acid?
The IUPAC name of 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzoic acid (CID 16679034) is 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzoic acid is COc1cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzoic acid?
The InChIKey is BTJWGSKMRPZBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F5N2O6/c1-36-17-10-12(2-4-14(17)21(33)34)20-15(24(26,27)28)5-7-19(31-20)32-22(35)23(8-9-23)13-3-6-16-18(11-13)38-25(29,30)37-16/h2-7,10-11H,8-9H2,1H3,(H,33,34)(H,31,32,35).
What are the key properties of 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzoic acid?
4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzoic acid has a molecular weight of 536.41 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzoic acid is sourced from PubChem (CID 16679034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).