tert-butyl 2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate

C25H28ClF2N3O5 — CID 135205759

IUPACtert-butyl 2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate
SMILESCOCCC(C(=O)OC(C)(C)C)n1cc(OC)c(-c2cc(Cl)ccc2-c2cnn(C(F)F)c2)cc1=O
InChIInChI=1S/C25H28ClF2N3O5/c1-25(2,3)36-23(33)20(8-9-34-4)30-14-21(35-5)19(11-22(30)32)18-10-16(26)6-7-17(18)15-12-29-31(13-15)24(27)28/h6-7,10-14,20,24H,8-9H2,1-5H3
InChIKeyRFXRFZANTISWFB-UHFFFAOYSA-N
MW523.96 g/mol
LogP5.36
Rot. Bonds9

About tert-butyl 2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate

tert-butyl 2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate (PubChem CID 135205759) has the molecular formula C25H28ClF2N3O5 and a molecular weight of 523.96 g/mol. Its IUPAC name is tert-butyl 2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate
PubChem CID135205759
Molecular FormulaC25H28ClF2N3O5
Molecular Weight523.96 g/mol
Exact Mass523.17
IUPAC Nametert-butyl 2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate
SMILESCOCCC(C(=O)OC(C)(C)C)n1cc(OC)c(-c2cc(Cl)ccc2-c2cnn(C(F)F)c2)cc1=O
InChIInChI=1S/C25H28ClF2N3O5/c1-25(2,3)36-23(33)20(8-9-34-4)30-14-21(35-5)19(11-22(30)32)18-10-16(26)6-7-17(18)15-12-29-31(13-15)24(27)28/h6-7,10-14,20,24H,8-9H2,1-5H3
InChIKeyRFXRFZANTISWFB-UHFFFAOYSA-N
XLogP5.36
TPSA84.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.96
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate?
The IUPAC name of tert-butyl 2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate (CID 135205759) is tert-butyl 2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate.
What is the SMILES notation for tert-butyl 2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate?
The canonical SMILES for tert-butyl 2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate is COCCC(C(=O)OC(C)(C)C)n1cc(OC)c(-c2cc(Cl)ccc2-c2cnn(C(F)F)c2)cc1=O.
What is the InChIKey of tert-butyl 2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate?
The InChIKey is RFXRFZANTISWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF2N3O5/c1-25(2,3)36-23(33)20(8-9-34-4)30-14-21(35-5)19(11-22(30)32)18-10-16(26)6-7-17(18)15-12-29-31(13-15)24(27)28/h6-7,10-14,20,24H,8-9H2,1-5H3.
What are the key properties of tert-butyl 2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate?
tert-butyl 2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate has a molecular weight of 523.96 g/mol, XLogP of 5.36, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate is sourced from PubChem (CID 135205759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).