tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate

C25H22ClF2N3O4 — CID 121245911

IUPACtert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccccn1)n1cc(OC(F)F)c(-c2cc(Cl)ccc2C#N)cc1=O
InChIInChI=1S/C25H22ClF2N3O4/c1-25(2,3)35-23(33)20(11-17-6-4-5-9-30-17)31-14-21(34-24(27)28)19(12-22(31)32)18-10-16(26)8-7-15(18)13-29/h4-10,12,14,20,24H,11H2,1-3H3
InChIKeyQXJLDZPVMGYTMI-UHFFFAOYSA-N
MW501.92 g/mol
LogP5.16
Rot. Bonds7

About tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate

tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate (PubChem CID 121245911) has the molecular formula C25H22ClF2N3O4 and a molecular weight of 501.92 g/mol. Its IUPAC name is tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate
PubChem CID121245911
Molecular FormulaC25H22ClF2N3O4
Molecular Weight501.92 g/mol
Exact Mass501.13
IUPAC Nametert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccccn1)n1cc(OC(F)F)c(-c2cc(Cl)ccc2C#N)cc1=O
InChIInChI=1S/C25H22ClF2N3O4/c1-25(2,3)35-23(33)20(11-17-6-4-5-9-30-17)31-14-21(34-24(27)28)19(12-22(31)32)18-10-16(26)8-7-15(18)13-29/h4-10,12,14,20,24H,11H2,1-3H3
InChIKeyQXJLDZPVMGYTMI-UHFFFAOYSA-N
XLogP5.16
TPSA94.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.92
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate?
The IUPAC name of tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate (CID 121245911) is tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate.
What is the SMILES notation for tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate?
The canonical SMILES for tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate is CC(C)(C)OC(=O)C(Cc1ccccn1)n1cc(OC(F)F)c(-c2cc(Cl)ccc2C#N)cc1=O.
What is the InChIKey of tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate?
The InChIKey is QXJLDZPVMGYTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2N3O4/c1-25(2,3)35-23(33)20(11-17-6-4-5-9-30-17)31-14-21(34-24(27)28)19(12-22(31)32)18-10-16(26)8-7-15(18)13-29/h4-10,12,14,20,24H,11H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate?
tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate has a molecular weight of 501.92 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate is sourced from PubChem (CID 121245911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).