methyl 3-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoate

C26H20FN5O3 — CID 146559555

IUPACmethyl 3-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nncn4C4CC4)n2)C3)c1
InChIInChI=1S/C26H20FN5O3/c1-35-26(34)16-7-10-21(27)19(12-16)15-5-6-17-13-31(25(33)20(17)11-15)23-4-2-3-22(29-23)24-30-28-14-32(24)18-8-9-18/h2-7,10-12,14,18H,8-9,13H2,1H3
InChIKeyQTNUFFWSJNXQQE-UHFFFAOYSA-N
MW469.48 g/mol
LogP4.43
Rot. Bonds5

About methyl 3-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoate

methyl 3-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoate (PubChem CID 146559555) has the molecular formula C26H20FN5O3 and a molecular weight of 469.48 g/mol. Its IUPAC name is methyl 3-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoate
PubChem CID146559555
Molecular FormulaC26H20FN5O3
Molecular Weight469.48 g/mol
Exact Mass469.16
IUPAC Namemethyl 3-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nncn4C4CC4)n2)C3)c1
InChIInChI=1S/C26H20FN5O3/c1-35-26(34)16-7-10-21(27)19(12-16)15-5-6-17-13-31(25(33)20(17)11-15)23-4-2-3-22(29-23)24-30-28-14-32(24)18-8-9-18/h2-7,10-12,14,18H,8-9,13H2,1H3
InChIKeyQTNUFFWSJNXQQE-UHFFFAOYSA-N
XLogP4.43
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoate 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

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
4-methyl-5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 57331668
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
5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 69087454
4-methyl-5-[2-[4-[2-[4-methyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 69087469
4-methyl-5-[1-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one
CID 69087541
5-[1-fluoro-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 69087545
5-[2-(1-{[6-(1H-tetrazol-1-yl)pyridin-3-yl]acetyl}piperidin-4-yl)ethyl]-2-benzofuran-1(3H)-one
CID 71516677
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
2-[6-[4-(1-fluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
CID 134141475

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoate?
The IUPAC name of methyl 3-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoate (CID 146559555) is methyl 3-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoate is COC(=O)c1ccc(F)c(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nncn4C4CC4)n2)C3)c1.
What is the InChIKey of methyl 3-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoate?
The InChIKey is QTNUFFWSJNXQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O3/c1-35-26(34)16-7-10-21(27)19(12-16)15-5-6-17-13-31(25(33)20(17)11-15)23-4-2-3-22(29-23)24-30-28-14-32(24)18-8-9-18/h2-7,10-12,14,18H,8-9,13H2,1H3.
What are the key properties of methyl 3-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoate?
methyl 3-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoate has a molecular weight of 469.48 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoate is sourced from PubChem (CID 146559555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).