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

C26H22FN5O3 — CID 146559641

IUPAC3-fluoro-4-methyl-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1-c1ccc2c(c1)C(=O)N(c1cccc(-c3nncn3C(C)C)n1)C2
InChIInChI=1S/C26H22FN5O3/c1-14(2)32-13-28-30-24(32)22-5-4-6-23(29-22)31-12-17-8-7-16(9-20(17)25(31)33)19-10-18(26(34)35)11-21(27)15(19)3/h4-11,13-14H,12H2,1-3H3,(H,34,35)
InChIKeyDNCNXLJXDNFXEJ-UHFFFAOYSA-N
MW471.49 g/mol
LogP4.89
Rot. Bonds5

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

3-fluoro-4-methyl-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid (PubChem CID 146559641) has the molecular formula C26H22FN5O3 and a molecular weight of 471.49 g/mol. Its IUPAC name is 3-fluoro-4-methyl-5-[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 Name3-fluoro-4-methyl-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
PubChem CID146559641
Molecular FormulaC26H22FN5O3
Molecular Weight471.49 g/mol
Exact Mass471.17
IUPAC Name3-fluoro-4-methyl-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1-c1ccc2c(c1)C(=O)N(c1cccc(-c3nncn3C(C)C)n1)C2
InChIInChI=1S/C26H22FN5O3/c1-14(2)32-13-28-30-24(32)22-5-4-6-23(29-22)31-12-17-8-7-16(9-20(17)25(31)33)19-10-18(26(34)35)11-21(27)15(19)3/h4-11,13-14H,12H2,1-3H3,(H,34,35)
InChIKeyDNCNXLJXDNFXEJ-UHFFFAOYSA-N
XLogP4.89
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-fluoro-4-methyl-5-[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

AP-24600
CID 58945624
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
2-[5-[(2-Ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,3-dihydroindole-1-carbonyl]benzoic acid
CID 10411653
(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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-5-[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 3-fluoro-4-methyl-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid (CID 146559641) is 3-fluoro-4-methyl-5-[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 3-fluoro-4-methyl-5-[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 3-fluoro-4-methyl-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid is Cc1c(F)cc(C(=O)O)cc1-c1ccc2c(c1)C(=O)N(c1cccc(-c3nncn3C(C)C)n1)C2.
What is the InChIKey of 3-fluoro-4-methyl-5-[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 DNCNXLJXDNFXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O3/c1-14(2)32-13-28-30-24(32)22-5-4-6-23(29-22)31-12-17-8-7-16(9-20(17)25(31)33)19-10-18(26(34)35)11-21(27)15(19)3/h4-11,13-14H,12H2,1-3H3,(H,34,35).
What are the key properties of 3-fluoro-4-methyl-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid?
3-fluoro-4-methyl-5-[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 471.49 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-5-[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 146559641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).