tert-butyl 2-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-pyridin-2-ylpropanoate

C25H25ClF2N2O4 — CID 118978472

IUPACtert-butyl 2-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-pyridin-2-ylpropanoate
SMILESCOc1c[nH]c(=O)c(C(Cc2ccccn2)C(=O)OC(C)(C)C)c1-c1cc(Cl)ccc1C(F)F
InChIInChI=1S/C25H25ClF2N2O4/c1-25(2,3)34-24(32)18(12-15-7-5-6-10-29-15)21-20(19(33-4)13-30-23(21)31)17-11-14(26)8-9-16(17)22(27)28/h5-11,13,18,22H,12H2,1-4H3,(H,30,31)
InChIKeyNEDFRSCPXPJHFK-UHFFFAOYSA-N
MW490.93 g/mol
LogP5.70
Rot. Bonds7

About tert-butyl 2-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-pyridin-2-ylpropanoate

tert-butyl 2-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-pyridin-2-ylpropanoate (PubChem CID 118978472) has the molecular formula C25H25ClF2N2O4 and a molecular weight of 490.93 g/mol. Its IUPAC name is tert-butyl 2-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-pyridin-2-ylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-pyridin-2-ylpropanoate
PubChem CID118978472
Molecular FormulaC25H25ClF2N2O4
Molecular Weight490.93 g/mol
Exact Mass490.15
IUPAC Nametert-butyl 2-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-pyridin-2-ylpropanoate
SMILESCOc1c[nH]c(=O)c(C(Cc2ccccn2)C(=O)OC(C)(C)C)c1-c1cc(Cl)ccc1C(F)F
InChIInChI=1S/C25H25ClF2N2O4/c1-25(2,3)34-24(32)18(12-15-7-5-6-10-29-15)21-20(19(33-4)13-30-23(21)31)17-11-14(26)8-9-16(17)22(27)28/h5-11,13,18,22H,12H2,1-4H3,(H,30,31)
InChIKeyNEDFRSCPXPJHFK-UHFFFAOYSA-N
XLogP5.70
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.93
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-pyridin-2-ylpropanoate?
The IUPAC name of tert-butyl 2-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-pyridin-2-ylpropanoate (CID 118978472) is tert-butyl 2-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-pyridin-2-ylpropanoate.
What is the SMILES notation for tert-butyl 2-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-pyridin-2-ylpropanoate?
The canonical SMILES for tert-butyl 2-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-pyridin-2-ylpropanoate is COc1c[nH]c(=O)c(C(Cc2ccccn2)C(=O)OC(C)(C)C)c1-c1cc(Cl)ccc1C(F)F.
What is the InChIKey of tert-butyl 2-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-pyridin-2-ylpropanoate?
The InChIKey is NEDFRSCPXPJHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N2O4/c1-25(2,3)34-24(32)18(12-15-7-5-6-10-29-15)21-20(19(33-4)13-30-23(21)31)17-11-14(26)8-9-16(17)22(27)28/h5-11,13,18,22H,12H2,1-4H3,(H,30,31).
What are the key properties of tert-butyl 2-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-pyridin-2-ylpropanoate?
tert-butyl 2-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-pyridin-2-ylpropanoate has a molecular weight of 490.93 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-pyridin-2-ylpropanoate is sourced from PubChem (CID 118978472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).