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

C26H21F2N3O6 — CID 172580119

IUPAC2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]acetic acid
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NCC(=O)O)c1
InChIInChI=1S/C26H21F2N3O6/c1-14-5-8-20(30-22(14)15-3-2-4-16(11-15)23(34)29-13-21(32)33)31-24(35)25(9-10-25)17-6-7-18-19(12-17)37-26(27,28)36-18/h2-8,11-12H,9-10,13H2,1H3,(H,29,34)(H,32,33)(H,30,31,35)
InChIKeyWQFMDEYIXXXRDG-UHFFFAOYSA-N
MW509.47 g/mol
LogP3.86
Rot. Bonds7

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

2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]acetic acid (PubChem CID 172580119) has the molecular formula C26H21F2N3O6 and a molecular weight of 509.47 g/mol. Its IUPAC name is 2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]acetic acid
PubChem CID172580119
Molecular FormulaC26H21F2N3O6
Molecular Weight509.47 g/mol
Exact Mass509.14
IUPAC Name2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]acetic acid
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NCC(=O)O)c1
InChIInChI=1S/C26H21F2N3O6/c1-14-5-8-20(30-22(14)15-3-2-4-16(11-15)23(34)29-13-21(32)33)31-24(35)25(9-10-25)17-6-7-18-19(12-17)37-26(27,28)36-18/h2-8,11-12H,9-10,13H2,1H3,(H,29,34)(H,32,33)(H,30,31,35)
InChIKeyWQFMDEYIXXXRDG-UHFFFAOYSA-N
XLogP3.86
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.47
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]acetic acid with MolForge

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Related Compounds

5-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]-2,2,4,4-tetramethylpentanoic acid
CID 176557974
3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]benzamide
CID 166555943
tert-butyl N-[5-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]pentyl]carbamate
CID 162624851
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-methylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;methane
CID 161410160
3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-hydroxybenzoic acid
CID 59166004
N-[6-[4-(acetamidomethyl)phenyl]-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59165962
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-(5-oxo-4H-1,2,4-triazol-1-yl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 137043615
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
4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methoxybenzoic acid
CID 59166022
N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59165796
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-[6-(dimethylamino)-3-pyridinyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide
CID 59166152

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]acetic acid (CID 172580119) is 2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]acetic acid is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NCC(=O)O)c1.
What is the InChIKey of 2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]acetic acid?
The InChIKey is WQFMDEYIXXXRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O6/c1-14-5-8-20(30-22(14)15-3-2-4-16(11-15)23(34)29-13-21(32)33)31-24(35)25(9-10-25)17-6-7-18-19(12-17)37-26(27,28)36-18/h2-8,11-12H,9-10,13H2,1H3,(H,29,34)(H,32,33)(H,30,31,35).
What are the key properties of 2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]acetic acid?
2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]acetic acid has a molecular weight of 509.47 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 172580119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).