2,5-difluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid

C25H19F2N5O3 — CID 146559584

IUPAC2,5-difluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
SMILESCC(C)n1cnnc1-c1cccc(N2Cc3ccc(-c4cc(F)cc(C(=O)O)c4F)cc3C2=O)n1
InChIInChI=1S/C25H19F2N5O3/c1-13(2)32-12-28-30-23(32)20-4-3-5-21(29-20)31-11-15-7-6-14(8-18(15)24(31)33)17-9-16(26)10-19(22(17)27)25(34)35/h3-10,12-13H,11H2,1-2H3,(H,34,35)
InChIKeyZBCUYGNVSGGIOL-UHFFFAOYSA-N
MW475.46 g/mol
LogP4.72
Rot. Bonds5

About 2,5-difluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid

2,5-difluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid (PubChem CID 146559584) has the molecular formula C25H19F2N5O3 and a molecular weight of 475.46 g/mol. Its IUPAC name is 2,5-difluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid.

Molecular Properties

Compound Name2,5-difluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
PubChem CID146559584
Molecular FormulaC25H19F2N5O3
Molecular Weight475.46 g/mol
Exact Mass475.15
IUPAC Name2,5-difluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
SMILESCC(C)n1cnnc1-c1cccc(N2Cc3ccc(-c4cc(F)cc(C(=O)O)c4F)cc3C2=O)n1
InChIInChI=1S/C25H19F2N5O3/c1-13(2)32-12-28-30-23(32)20-4-3-5-21(29-20)31-11-15-7-6-14(8-18(15)24(31)33)17-9-16(26)10-19(22(17)27)25(34)35/h3-10,12-13H,11H2,1-2H3,(H,34,35)
InChIKeyZBCUYGNVSGGIOL-UHFFFAOYSA-N
XLogP4.72
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,5-difluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-{6-[4-(Propan-2-Yl)-4h-1,2,4-Triazol-3-Yl]pyridin-2-Yl}-2,3-Dihydro-1h-Isoindol-1-One
CID 127053602
4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-propan-2-ylbenzoic acid
CID 162644601
(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000720
4-methyl-5-[2-[4-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]propanoyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 69087446
4-methyl-5-[2-[4-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 69087450
3-[2-[8-[(3-Fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid
CID 89523011
4-[2-[8-[(3-Fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid
CID 89523537
US10030027, Example 191B
CID 129243145
4-fluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
CID 146559582
2-fluoro-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
CID 146559648
4-((4-(6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl)-N-(((2S,4R)-4-fluoropyrrolidin-2-yl)methyl)benzamido)methyl)benzoic acid
CID 53323485
2-[6-[4-[(2R)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
CID 134136917

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid?
The IUPAC name of 2,5-difluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid (CID 146559584) is 2,5-difluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid.
What is the SMILES notation for 2,5-difluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid?
The canonical SMILES for 2,5-difluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid is CC(C)n1cnnc1-c1cccc(N2Cc3ccc(-c4cc(F)cc(C(=O)O)c4F)cc3C2=O)n1.
What is the InChIKey of 2,5-difluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid?
The InChIKey is ZBCUYGNVSGGIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N5O3/c1-13(2)32-12-28-30-23(32)20-4-3-5-21(29-20)31-11-15-7-6-14(8-18(15)24(31)33)17-9-16(26)10-19(22(17)27)25(34)35/h3-10,12-13H,11H2,1-2H3,(H,34,35).
What are the key properties of 2,5-difluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid?
2,5-difluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid has a molecular weight of 475.46 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid is sourced from PubChem (CID 146559584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).