methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(6-methyl-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate

C26H26F2N4O4 — CID 166131234

IUPACmethyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(6-methyl-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(NC(=O)CCc3ccc(C)nc3)cn2)ccc1N(CC(F)F)C(C)=O
InChIInChI=1S/C26H26F2N4O4/c1-16-4-5-18(13-29-16)6-11-25(34)31-20-8-9-22(30-14-20)19-7-10-23(21(12-19)26(35)36-3)32(17(2)33)15-24(27)28/h4-5,7-10,12-14,24H,6,11,15H2,1-3H3,(H,31,34)
InChIKeyLKUZNYNRVPCWFT-UHFFFAOYSA-N
MW496.51 g/mol
LogP4.43
Rot. Bonds9

About methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(6-methyl-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate

methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(6-methyl-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate (PubChem CID 166131234) has the molecular formula C26H26F2N4O4 and a molecular weight of 496.51 g/mol. Its IUPAC name is methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(6-methyl-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(6-methyl-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate
PubChem CID166131234
Molecular FormulaC26H26F2N4O4
Molecular Weight496.51 g/mol
Exact Mass496.19
IUPAC Namemethyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(6-methyl-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(NC(=O)CCc3ccc(C)nc3)cn2)ccc1N(CC(F)F)C(C)=O
InChIInChI=1S/C26H26F2N4O4/c1-16-4-5-18(13-29-16)6-11-25(34)31-20-8-9-22(30-14-20)19-7-10-23(21(12-19)26(35)36-3)32(17(2)33)15-24(27)28/h4-5,7-10,12-14,24H,6,11,15H2,1-3H3,(H,31,34)
InChIKeyLKUZNYNRVPCWFT-UHFFFAOYSA-N
XLogP4.43
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(6-methyl-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(6-methyl-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate?
The IUPAC name of methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(6-methyl-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate (CID 166131234) is methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(6-methyl-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate.
What is the SMILES notation for methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(6-methyl-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate?
The canonical SMILES for methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(6-methyl-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate is COC(=O)c1cc(-c2ccc(NC(=O)CCc3ccc(C)nc3)cn2)ccc1N(CC(F)F)C(C)=O.
What is the InChIKey of methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(6-methyl-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate?
The InChIKey is LKUZNYNRVPCWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O4/c1-16-4-5-18(13-29-16)6-11-25(34)31-20-8-9-22(30-14-20)19-7-10-23(21(12-19)26(35)36-3)32(17(2)33)15-24(27)28/h4-5,7-10,12-14,24H,6,11,15H2,1-3H3,(H,31,34).
What are the key properties of methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(6-methyl-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate?
methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(6-methyl-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate has a molecular weight of 496.51 g/mol, XLogP of 4.43, 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-(6-methyl-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate is sourced from PubChem (CID 166131234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).