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

C24H18F2N2O6 — CID 59166004

IUPAC3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-hydroxybenzoic acid
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cc(O)cc(C(=O)O)c1
InChIInChI=1S/C24H18F2N2O6/c1-12-2-5-19(27-20(12)13-8-14(21(30)31)10-16(29)9-13)28-22(32)23(6-7-23)15-3-4-17-18(11-15)34-24(25,26)33-17/h2-5,8-11,29H,6-7H2,1H3,(H,30,31)(H,27,28,32)
InChIKeyDLKALNOFZCTDJJ-UHFFFAOYSA-N
MW468.41 g/mol
LogP4.45
Rot. Bonds5

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

3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-hydroxybenzoic acid (PubChem CID 59166004) has the molecular formula C24H18F2N2O6 and a molecular weight of 468.41 g/mol. Its IUPAC name is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-hydroxybenzoic acid
PubChem CID59166004
Molecular FormulaC24H18F2N2O6
Molecular Weight468.41 g/mol
Exact Mass468.11
IUPAC Name3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-hydroxybenzoic acid
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cc(O)cc(C(=O)O)c1
InChIInChI=1S/C24H18F2N2O6/c1-12-2-5-19(27-20(12)13-8-14(21(30)31)10-16(29)9-13)28-22(32)23(6-7-23)15-3-4-17-18(11-15)34-24(25,26)33-17/h2-5,8-11,29H,6-7H2,1H3,(H,30,31)(H,27,28,32)
InChIKeyDLKALNOFZCTDJJ-UHFFFAOYSA-N
XLogP4.45
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-hydroxybenzoic 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]-5-hydroxybenzoic acid?
The IUPAC name of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-hydroxybenzoic acid (CID 59166004) is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-hydroxybenzoic acid.
What is the SMILES notation for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-hydroxybenzoic acid?
The canonical SMILES for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-hydroxybenzoic acid is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cc(O)cc(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]-5-hydroxybenzoic acid?
The InChIKey is DLKALNOFZCTDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N2O6/c1-12-2-5-19(27-20(12)13-8-14(21(30)31)10-16(29)9-13)28-22(32)23(6-7-23)15-3-4-17-18(11-15)34-24(25,26)33-17/h2-5,8-11,29H,6-7H2,1H3,(H,30,31)(H,27,28,32).
What are the key properties of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-hydroxybenzoic acid?
3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-hydroxybenzoic acid has a molecular weight of 468.41 g/mol, XLogP of 4.45, 5 rotatable bonds, 3 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]amino]-3-methyl-2-pyridinyl]-5-hydroxybenzoic acid is sourced from PubChem (CID 59166004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).