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

C27H24FN5O4 — CID 160573811

IUPACmethyl 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Cc2ccc(F)c(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)c2)cc1
InChIInChI=1S/C27H24FN5O4/c1-16(2)33-15-29-32-25(33)22-5-4-6-24(30-22)31-26(35)20-13-17(7-12-21(20)28)14-23(34)18-8-10-19(11-9-18)27(36)37-3/h4-13,15-16H,14H2,1-3H3,(H,30,31,35)
InChIKeyREPRVDZXNKDXGE-UHFFFAOYSA-N
MW501.52 g/mol
LogP4.52
Rot. Bonds8

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

methyl 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate (PubChem CID 160573811) has the molecular formula C27H24FN5O4 and a molecular weight of 501.52 g/mol. Its IUPAC name is methyl 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate
PubChem CID160573811
Molecular FormulaC27H24FN5O4
Molecular Weight501.52 g/mol
Exact Mass501.18
IUPAC Namemethyl 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Cc2ccc(F)c(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)c2)cc1
InChIInChI=1S/C27H24FN5O4/c1-16(2)33-15-29-32-25(33)22-5-4-6-24(30-22)31-26(35)20-13-17(7-12-21(20)28)14-23(34)18-8-10-19(11-9-18)27(36)37-3/h4-13,15-16H,14H2,1-3H3,(H,30,31,35)
InChIKeyREPRVDZXNKDXGE-UHFFFAOYSA-N
XLogP4.52
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-fluoro-N-(6-(4-isopropyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl)-4-methylbenzamide
CID 134137100
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
US11427590, Entry 8
CID 135217273
US11345676, Example 10
CID 135347718
US11345676, Example 21
CID 135347906
US11345676, Example 27
CID 135348133
US10450301, Example 53
CID 135387755
US10450301, Example 74
CID 135388394
US10253018, Example 40
CID 138525711
US11168095, Example 106
CID 142411984
US11168095, Example 108
CID 142412043

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate?
The IUPAC name of methyl 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate (CID 160573811) is methyl 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate.
What is the SMILES notation for methyl 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate?
The canonical SMILES for methyl 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate is COC(=O)c1ccc(C(=O)Cc2ccc(F)c(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)c2)cc1.
What is the InChIKey of methyl 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate?
The InChIKey is REPRVDZXNKDXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O4/c1-16(2)33-15-29-32-25(33)22-5-4-6-24(30-22)31-26(35)20-13-17(7-12-21(20)28)14-23(34)18-8-10-19(11-9-18)27(36)37-3/h4-13,15-16H,14H2,1-3H3,(H,30,31,35).
What are the key properties of methyl 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate?
methyl 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate has a molecular weight of 501.52 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate is sourced from PubChem (CID 160573811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).