2-tert-butyl-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-4-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid

C28H26F2N2O5 — CID 66781010

IUPAC2-tert-butyl-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-4-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid
SMILESCc1ccc(NC(=O)C2(c3cccc4c3OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1C(C)(C)C
InChIInChI=1S/C28H26F2N2O5/c1-15-11-12-20(31-22(15)16-7-5-8-17(24(33)34)21(16)26(2,3)4)32-25(35)27(13-14-27)18-9-6-10-19-23(18)37-28(29,30)36-19/h5-12H,13-14H2,1-4H3,(H,33,34)(H,31,32,35)
InChIKeyWEEXXELSIQCKGH-UHFFFAOYSA-N
MW508.52 g/mol
LogP6.04
Rot. Bonds5

About 2-tert-butyl-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-4-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid

2-tert-butyl-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-4-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid (PubChem CID 66781010) has the molecular formula C28H26F2N2O5 and a molecular weight of 508.52 g/mol. Its IUPAC name is 2-tert-butyl-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-4-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-tert-butyl-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-4-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid
PubChem CID66781010
Molecular FormulaC28H26F2N2O5
Molecular Weight508.52 g/mol
Exact Mass508.18
IUPAC Name2-tert-butyl-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-4-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid
SMILESCc1ccc(NC(=O)C2(c3cccc4c3OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1C(C)(C)C
InChIInChI=1S/C28H26F2N2O5/c1-15-11-12-20(31-22(15)16-7-5-8-17(24(33)34)21(16)26(2,3)4)32-25(35)27(13-14-27)18-9-6-10-19-23(18)37-28(29,30)36-19/h5-12H,13-14H2,1-4H3,(H,33,34)(H,31,32,35)
InChIKeyWEEXXELSIQCKGH-UHFFFAOYSA-N
XLogP6.04
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.52
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-tert-butyl-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-4-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic 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 2-tert-butyl-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-4-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid?
The IUPAC name of 2-tert-butyl-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-4-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid (CID 66781010) is 2-tert-butyl-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-4-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid.
What is the SMILES notation for 2-tert-butyl-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-4-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid?
The canonical SMILES for 2-tert-butyl-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-4-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid is Cc1ccc(NC(=O)C2(c3cccc4c3OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-4-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid?
The InChIKey is WEEXXELSIQCKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N2O5/c1-15-11-12-20(31-22(15)16-7-5-8-17(24(33)34)21(16)26(2,3)4)32-25(35)27(13-14-27)18-9-6-10-19-23(18)37-28(29,30)36-19/h5-12H,13-14H2,1-4H3,(H,33,34)(H,31,32,35).
What are the key properties of 2-tert-butyl-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-4-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid?
2-tert-butyl-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-4-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid has a molecular weight of 508.52 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-4-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid is sourced from PubChem (CID 66781010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).