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

C25H20F2N2O5 — CID 16678840

IUPAC3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methylbenzoic acid
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1C
InChIInChI=1S/C25H20F2N2O5/c1-13-6-9-20(28-21(13)16-4-3-5-17(14(16)2)22(30)31)29-23(32)24(10-11-24)15-7-8-18-19(12-15)34-25(26,27)33-18/h3-9,12H,10-11H2,1-2H3,(H,30,31)(H,28,29,32)
InChIKeyQCDYSMKMJHFIHF-UHFFFAOYSA-N
MW466.44 g/mol
LogP5.06
Rot. Bonds5

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

3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methylbenzoic acid (PubChem CID 16678840) has the molecular formula C25H20F2N2O5 and a molecular weight of 466.44 g/mol. Its IUPAC name is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methylbenzoic acid
PubChem CID16678840
Molecular FormulaC25H20F2N2O5
Molecular Weight466.44 g/mol
Exact Mass466.13
IUPAC Name3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methylbenzoic acid
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1C
InChIInChI=1S/C25H20F2N2O5/c1-13-6-9-20(28-21(13)16-4-3-5-17(14(16)2)22(30)31)29-23(32)24(10-11-24)15-7-8-18-19(12-15)34-25(26,27)33-18/h3-9,12H,10-11H2,1-2H3,(H,30,31)(H,28,29,32)
InChIKeyQCDYSMKMJHFIHF-UHFFFAOYSA-N
XLogP5.06
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.44
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methylbenzoic 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 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methylbenzoic acid?
The IUPAC name of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methylbenzoic acid (CID 16678840) is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methylbenzoic acid is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1C.
What is the InChIKey of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methylbenzoic acid?
The InChIKey is QCDYSMKMJHFIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O5/c1-13-6-9-20(28-21(13)16-4-3-5-17(14(16)2)22(30)31)29-23(32)24(10-11-24)15-7-8-18-19(12-15)34-25(26,27)33-18/h3-9,12H,10-11H2,1-2H3,(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]-2-methylbenzoic acid?
3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methylbenzoic acid has a molecular weight of 466.44 g/mol, XLogP of 5.06, 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]-2-methylbenzoic acid is sourced from PubChem (CID 16678840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).