methyl 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoate

C26H23FN6O4 — CID 135348133

IUPACmethyl 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(F)c(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)c2)cc1
InChIInChI=1S/C26H23FN6O4/c1-15(2)33-14-28-32-23(33)21-5-4-6-22(30-21)31-25(35)19-13-18(11-12-20(19)27)29-24(34)16-7-9-17(10-8-16)26(36)37-3/h4-15H,1-3H3,(H,29,34)(H,30,31,35)
InChIKeyHFDONXNZUKZEHP-UHFFFAOYSA-N
MW502.51 g/mol
LogP4.35
Rot. Bonds7

About methyl 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoate

methyl 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoate (PubChem CID 135348133) has the molecular formula C26H23FN6O4 and a molecular weight of 502.51 g/mol. Its IUPAC name is methyl 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoate
PubChem CID135348133
Molecular FormulaC26H23FN6O4
Molecular Weight502.51 g/mol
Exact Mass502.18
IUPAC Namemethyl 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(F)c(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)c2)cc1
InChIInChI=1S/C26H23FN6O4/c1-15(2)33-14-28-32-23(33)21-5-4-6-22(30-21)31-25(35)19-13-18(11-12-20(19)27)29-24(34)16-7-9-17(10-8-16)26(36)37-3/h4-15H,1-3H3,(H,29,34)(H,30,31,35)
InChIKeyHFDONXNZUKZEHP-UHFFFAOYSA-N
XLogP4.35
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.51
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoate (CID 135348133) is methyl 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2ccc(F)c(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)c2)cc1.
What is the InChIKey of methyl 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoate?
The InChIKey is HFDONXNZUKZEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O4/c1-15(2)33-14-28-32-23(33)21-5-4-6-22(30-21)31-25(35)19-13-18(11-12-20(19)27)29-24(34)16-7-9-17(10-8-16)26(36)37-3/h4-15H,1-3H3,(H,29,34)(H,30,31,35).
What are the key properties of methyl 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoate?
methyl 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoate has a molecular weight of 502.51 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoate is sourced from PubChem (CID 135348133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).