methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(2-fluoro-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate

C25H23F3N4O4 — CID 166130996

IUPACmethyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(2-fluoro-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(NC(=O)CCc3cccnc3F)cn2)ccc1N(CC(F)F)C(C)=O
InChIInChI=1S/C25H23F3N4O4/c1-15(33)32(14-22(26)27)21-9-5-17(12-19(21)25(35)36-2)20-8-7-18(13-30-20)31-23(34)10-6-16-4-3-11-29-24(16)28/h3-5,7-9,11-13,22H,6,10,14H2,1-2H3,(H,31,34)
InChIKeyHJGURIOIAMBQDQ-UHFFFAOYSA-N
MW500.48 g/mol
LogP4.26
Rot. Bonds9

About methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(2-fluoro-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate

methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(2-fluoro-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate (PubChem CID 166130996) has the molecular formula C25H23F3N4O4 and a molecular weight of 500.48 g/mol. Its IUPAC name is methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(2-fluoro-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(2-fluoro-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate
PubChem CID166130996
Molecular FormulaC25H23F3N4O4
Molecular Weight500.48 g/mol
Exact Mass500.17
IUPAC Namemethyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(2-fluoro-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(NC(=O)CCc3cccnc3F)cn2)ccc1N(CC(F)F)C(C)=O
InChIInChI=1S/C25H23F3N4O4/c1-15(33)32(14-22(26)27)21-9-5-17(12-19(21)25(35)36-2)20-8-7-18(13-30-20)31-23(34)10-6-16-4-3-11-29-24(16)28/h3-5,7-9,11-13,22H,6,10,14H2,1-2H3,(H,31,34)
InChIKeyHJGURIOIAMBQDQ-UHFFFAOYSA-N
XLogP4.26
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(2-fluoro-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate?
The IUPAC name of methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(2-fluoro-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate (CID 166130996) is methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(2-fluoro-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate.
What is the SMILES notation for methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(2-fluoro-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate?
The canonical SMILES for methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(2-fluoro-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate is COC(=O)c1cc(-c2ccc(NC(=O)CCc3cccnc3F)cn2)ccc1N(CC(F)F)C(C)=O.
What is the InChIKey of methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(2-fluoro-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate?
The InChIKey is HJGURIOIAMBQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O4/c1-15(33)32(14-22(26)27)21-9-5-17(12-19(21)25(35)36-2)20-8-7-18(13-30-20)31-23(34)10-6-16-4-3-11-29-24(16)28/h3-5,7-9,11-13,22H,6,10,14H2,1-2H3,(H,31,34).
What are the key properties of methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(2-fluoro-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate?
methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(2-fluoro-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate has a molecular weight of 500.48 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(2-fluoro-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate is sourced from PubChem (CID 166130996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).