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

C26H26F2N4O4 — CID 166130989

IUPACmethyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[2-(6-methyl-3-pyridinyl)ethylcarbamoyl]-2-pyridinyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(C(=O)NCCc3ccc(C)nc3)cn2)ccc1N(CC(F)F)C(C)=O
InChIInChI=1S/C26H26F2N4O4/c1-16-4-5-18(13-30-16)10-11-29-25(34)20-6-8-22(31-14-20)19-7-9-23(21(12-19)26(35)36-3)32(17(2)33)15-24(27)28/h4-9,12-14,24H,10-11,15H2,1-3H3,(H,29,34)
InChIKeyVCURYDAONOMNSM-UHFFFAOYSA-N
MW496.51 g/mol
LogP3.83
Rot. Bonds9

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

methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[2-(6-methyl-3-pyridinyl)ethylcarbamoyl]-2-pyridinyl]benzoate (PubChem CID 166130989) 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-[2-(6-methyl-3-pyridinyl)ethylcarbamoyl]-2-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[2-(6-methyl-3-pyridinyl)ethylcarbamoyl]-2-pyridinyl]benzoate
PubChem CID166130989
Molecular FormulaC26H26F2N4O4
Molecular Weight496.51 g/mol
Exact Mass496.19
IUPAC Namemethyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[2-(6-methyl-3-pyridinyl)ethylcarbamoyl]-2-pyridinyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(C(=O)NCCc3ccc(C)nc3)cn2)ccc1N(CC(F)F)C(C)=O
InChIInChI=1S/C26H26F2N4O4/c1-16-4-5-18(13-30-16)10-11-29-25(34)20-6-8-22(31-14-20)19-7-9-23(21(12-19)26(35)36-3)32(17(2)33)15-24(27)28/h4-9,12-14,24H,10-11,15H2,1-3H3,(H,29,34)
InChIKeyVCURYDAONOMNSM-UHFFFAOYSA-N
XLogP3.83
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 ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[2-(6-methyl-3-pyridinyl)ethylcarbamoyl]-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-[2-(6-methyl-3-pyridinyl)ethylcarbamoyl]-2-pyridinyl]benzoate?
The IUPAC name of methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[2-(6-methyl-3-pyridinyl)ethylcarbamoyl]-2-pyridinyl]benzoate (CID 166130989) is methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[2-(6-methyl-3-pyridinyl)ethylcarbamoyl]-2-pyridinyl]benzoate.
What is the SMILES notation for methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[2-(6-methyl-3-pyridinyl)ethylcarbamoyl]-2-pyridinyl]benzoate?
The canonical SMILES for methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[2-(6-methyl-3-pyridinyl)ethylcarbamoyl]-2-pyridinyl]benzoate is COC(=O)c1cc(-c2ccc(C(=O)NCCc3ccc(C)nc3)cn2)ccc1N(CC(F)F)C(C)=O.
What is the InChIKey of methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[2-(6-methyl-3-pyridinyl)ethylcarbamoyl]-2-pyridinyl]benzoate?
The InChIKey is VCURYDAONOMNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O4/c1-16-4-5-18(13-30-16)10-11-29-25(34)20-6-8-22(31-14-20)19-7-9-23(21(12-19)26(35)36-3)32(17(2)33)15-24(27)28/h4-9,12-14,24H,10-11,15H2,1-3H3,(H,29,34).
What are the key properties of methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[2-(6-methyl-3-pyridinyl)ethylcarbamoyl]-2-pyridinyl]benzoate?
methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[2-(6-methyl-3-pyridinyl)ethylcarbamoyl]-2-pyridinyl]benzoate has a molecular weight of 496.51 g/mol, XLogP of 3.83, 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-[2-(6-methyl-3-pyridinyl)ethylcarbamoyl]-2-pyridinyl]benzoate is sourced from PubChem (CID 166130989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).