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

C25H20F2N2O6 — CID 16678936

IUPAC3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1
InChIInChI=1S/C25H20F2N2O6/c1-13-3-6-20(28-21(13)14-9-15(22(30)31)11-17(10-14)33-2)29-23(32)24(7-8-24)16-4-5-18-19(12-16)35-25(26,27)34-18/h3-6,9-12H,7-8H2,1-2H3,(H,30,31)(H,28,29,32)
InChIKeyNIMBWIGVDPQHEC-UHFFFAOYSA-N
MW482.44 g/mol
LogP4.76
Rot. Bonds6

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

3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-methoxybenzoic acid (PubChem CID 16678936) has the molecular formula C25H20F2N2O6 and a molecular weight of 482.44 g/mol. Its IUPAC name is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-methoxybenzoic acid
PubChem CID16678936
Molecular FormulaC25H20F2N2O6
Molecular Weight482.44 g/mol
Exact Mass482.13
IUPAC Name3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1
InChIInChI=1S/C25H20F2N2O6/c1-13-3-6-20(28-21(13)14-9-15(22(30)31)11-17(10-14)33-2)29-23(32)24(7-8-24)16-4-5-18-19(12-16)35-25(26,27)34-18/h3-6,9-12H,7-8H2,1-2H3,(H,30,31)(H,28,29,32)
InChIKeyNIMBWIGVDPQHEC-UHFFFAOYSA-N
XLogP4.76
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.44
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Related Compounds

Lumacaftor
CID 16678941
Benzoic acid, 3-(6-(((1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl)carbonyl)amino)-3-methyl-2-pyridinyl)-, 1,1-dimethylethyl ester
CID 58473277
Ivacaftor; lumacaftor
CID 71494926
N-(4,6-dimethyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 898748
N-(5-hydroxy-3,4,6-trimethylpyridine-2-yl)benzo[d][1,3]dioxol-5-carboxamide
CID 86304268
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-N-(6-phenylpyridin-2-yl)acetamide
CID 134956575
Tert-butyl (3-(3-(6-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropane-1-carboxamido)-3-methylpyridin-2-yl)benzamido)propyl)carbamate
CID 162624794
N-(4-aminobutyl)-3-(6-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropane-1-carboxamido)-3-methylpyridin-2-yl)benzamide
CID 162624796
N-(6-aminohexyl)-3-(6-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropane-1-carboxamido)-3-methylpyridin-2-yl)benzamide
CID 162624799
Tert-butyl (4-(3-(6-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropane-1-carboxamido)-3-methylpyridin-2-yl)benzamido)butyl)carbamate
CID 162624800
Tert-butyl (1-(3-(6-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropane-1-carboxamido)-3-methylpyridin-2-yl)phenyl)-1-oxo-5,8,11-trioxa-2-azatridecan-13-yl)carbamate
CID 162624804
Tert-butyl (6-(3-(6-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropane-1-carboxamido)-3-methylpyridin-2-yl)benzamido)hexyl)carbamate
CID 162624816

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-methoxybenzoic acid?
The IUPAC name of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-methoxybenzoic acid (CID 16678936) is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-methoxybenzoic 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-methoxybenzoic acid?
The canonical SMILES for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-methoxybenzoic acid is COc1cc(C(=O)O)cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1.
What is the InChIKey of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-methoxybenzoic acid?
The InChIKey is NIMBWIGVDPQHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O6/c1-13-3-6-20(28-21(13)14-9-15(22(30)31)11-17(10-14)33-2)29-23(32)24(7-8-24)16-4-5-18-19(12-16)35-25(26,27)34-18/h3-6,9-12H,7-8H2,1-2H3,(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]-5-methoxybenzoic acid?
3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-methoxybenzoic acid has a molecular weight of 482.44 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 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-methoxybenzoic acid is sourced from PubChem (CID 16678936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).