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

C25H20F2N2O6 — CID 59166022

IUPAC4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)ccc1C(=O)O
InChIInChI=1S/C25H20F2N2O6/c1-13-3-8-20(28-21(13)14-4-6-16(22(30)31)18(11-14)33-2)29-23(32)24(9-10-24)15-5-7-17-19(12-15)35-25(26,27)34-17/h3-8,11-12H,9-10H2,1-2H3,(H,30,31)(H,28,29,32)
InChIKeyBXYINPRPFZEWJM-UHFFFAOYSA-N
MW482.44 g/mol
LogP4.76
Rot. Bonds6

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

4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methoxybenzoic acid (PubChem CID 59166022) has the molecular formula C25H20F2N2O6 and a molecular weight of 482.44 g/mol. Its IUPAC name is 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methoxybenzoic acid
PubChem CID59166022
Molecular FormulaC25H20F2N2O6
Molecular Weight482.44 g/mol
Exact Mass482.13
IUPAC Name4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)ccc1C(=O)O
InChIInChI=1S/C25H20F2N2O6/c1-13-3-8-20(28-21(13)14-4-6-16(22(30)31)18(11-14)33-2)29-23(32)24(9-10-24)15-5-7-17-19(12-15)35-25(26,27)34-17/h3-8,11-12H,9-10H2,1-2H3,(H,30,31)(H,28,29,32)
InChIKeyBXYINPRPFZEWJM-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

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Related Compounds

4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoic acid
CID 59165949
3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-hydroxybenzoic acid
CID 59166004
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-methylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;methane
CID 161410160
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159850278
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[6-(dimethylamino)-3-pyridinyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide
CID 59166152
N-[6-[4-(acetamidomethyl)phenyl]-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59165962
4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-3-methylbenzoic acid;molecular hydrogen
CID 159888408
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-5-methyl-3-pyridinyl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide
CID 25118020
2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]acetic acid
CID 172580119
N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59165796
N-[6-[1-(2-aminoethyl)-6-oxo-3-pyridinyl]-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 71053044
3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-6-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 153213278

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methoxybenzoic acid?
The IUPAC name of 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methoxybenzoic acid (CID 59166022) is 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-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-methyl-2-pyridinyl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methoxybenzoic acid is COc1cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)ccc1C(=O)O.
What is the InChIKey of 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methoxybenzoic acid?
The InChIKey is BXYINPRPFZEWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O6/c1-13-3-8-20(28-21(13)14-4-6-16(22(30)31)18(11-14)33-2)29-23(32)24(9-10-24)15-5-7-17-19(12-15)35-25(26,27)34-17/h3-8,11-12H,9-10H2,1-2H3,(H,30,31)(H,28,29,32).
What are the key properties of 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methoxybenzoic acid?
4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-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 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methoxybenzoic acid is sourced from PubChem (CID 59166022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).