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

C26H23F2N5O4 — CID 166131240

IUPACmethyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(6-cyano-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(NC(=O)CCc3ccc(C#N)nc3)cn2)ccc1N(CC(F)F)C(C)=O
InChIInChI=1S/C26H23F2N5O4/c1-16(34)33(15-24(27)28)23-9-5-18(11-21(23)26(36)37-2)22-8-7-20(14-31-22)32-25(35)10-4-17-3-6-19(12-29)30-13-17/h3,5-9,11,13-14,24H,4,10,15H2,1-2H3,(H,32,35)
InChIKeyRIBAOIRRUSIWCG-UHFFFAOYSA-N
MW507.50 g/mol
LogP3.99
Rot. Bonds9

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

methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(6-cyano-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate (PubChem CID 166131240) has the molecular formula C26H23F2N5O4 and a molecular weight of 507.50 g/mol. Its IUPAC name is methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(6-cyano-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(6-cyano-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate
PubChem CID166131240
Molecular FormulaC26H23F2N5O4
Molecular Weight507.50 g/mol
Exact Mass507.17
IUPAC Namemethyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(6-cyano-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(NC(=O)CCc3ccc(C#N)nc3)cn2)ccc1N(CC(F)F)C(C)=O
InChIInChI=1S/C26H23F2N5O4/c1-16(34)33(15-24(27)28)23-9-5-18(11-21(23)26(36)37-2)22-8-7-20(14-31-22)32-25(35)10-4-17-3-6-19(12-29)30-13-17/h3,5-9,11,13-14,24H,4,10,15H2,1-2H3,(H,32,35)
InChIKeyRIBAOIRRUSIWCG-UHFFFAOYSA-N
XLogP3.99
TPSA125.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.50
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(6-cyano-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-cyano-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate?
The IUPAC name of methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(6-cyano-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate (CID 166131240) is methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(6-cyano-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate.
What is the SMILES notation for methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(6-cyano-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate?
The canonical SMILES for methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(6-cyano-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate is COC(=O)c1cc(-c2ccc(NC(=O)CCc3ccc(C#N)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-cyano-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate?
The InChIKey is RIBAOIRRUSIWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O4/c1-16(34)33(15-24(27)28)23-9-5-18(11-21(23)26(36)37-2)22-8-7-20(14-31-22)32-25(35)10-4-17-3-6-19(12-29)30-13-17/h3,5-9,11,13-14,24H,4,10,15H2,1-2H3,(H,32,35).
What are the key properties of methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(6-cyano-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate?
methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(6-cyano-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate has a molecular weight of 507.50 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(6-cyano-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate is sourced from PubChem (CID 166131240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).