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

C26H22FN5O3 — CID 146559632

IUPACmethyl 4-fluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate
SMILESCOC(=O)c1ccc(F)c(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nncn4C(C)C)n2)C3)c1
InChIInChI=1S/C26H22FN5O3/c1-15(2)32-14-28-30-24(32)22-5-4-6-23(29-22)31-13-18-8-7-16(11-20(18)25(31)33)19-12-17(26(34)35-3)9-10-21(19)27/h4-12,14-15H,13H2,1-3H3
InChIKeyVDMLPVDNDXRMMN-UHFFFAOYSA-N
MW471.49 g/mol
LogP4.67
Rot. Bonds5

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

methyl 4-fluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate (PubChem CID 146559632) has the molecular formula C26H22FN5O3 and a molecular weight of 471.49 g/mol. Its IUPAC name is methyl 4-fluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate
PubChem CID146559632
Molecular FormulaC26H22FN5O3
Molecular Weight471.49 g/mol
Exact Mass471.17
IUPAC Namemethyl 4-fluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate
SMILESCOC(=O)c1ccc(F)c(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nncn4C(C)C)n2)C3)c1
InChIInChI=1S/C26H22FN5O3/c1-15(2)32-14-28-30-24(32)22-5-4-6-23(29-22)31-13-18-8-7-16(11-20(18)25(31)33)19-12-17(26(34)35-3)9-10-21(19)27/h4-12,14-15H,13H2,1-3H3
InChIKeyVDMLPVDNDXRMMN-UHFFFAOYSA-N
XLogP4.67
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate?
The IUPAC name of methyl 4-fluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate (CID 146559632) is methyl 4-fluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate is COC(=O)c1ccc(F)c(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nncn4C(C)C)n2)C3)c1.
What is the InChIKey of methyl 4-fluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate?
The InChIKey is VDMLPVDNDXRMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O3/c1-15(2)32-14-28-30-24(32)22-5-4-6-23(29-22)31-13-18-8-7-16(11-20(18)25(31)33)19-12-17(26(34)35-3)9-10-21(19)27/h4-12,14-15H,13H2,1-3H3.
What are the key properties of methyl 4-fluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate?
methyl 4-fluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate has a molecular weight of 471.49 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate is sourced from PubChem (CID 146559632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).