tert-butyl 2-[4-[5-chloro-2-(4-chloropyrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoropentanoate

C24H25Cl2F2N3O4 — CID 145226757

IUPACtert-butyl 2-[4-[5-chloro-2-(4-chloropyrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoropentanoate
SMILESCOc1cn(C(CC(C)(F)F)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)cn1
InChIInChI=1S/C24H25Cl2F2N3O4/c1-23(2,3)35-22(33)19(10-24(4,27)28)30-13-20(34-5)17(9-21(30)32)16-8-14(25)6-7-18(16)31-12-15(26)11-29-31/h6-9,11-13,19H,10H2,1-5H3
InChIKeyWSPMTQGYVCXZRX-UHFFFAOYSA-N
MW528.38 g/mol
LogP5.94
Rot. Bonds7

About tert-butyl 2-[4-[5-chloro-2-(4-chloropyrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoropentanoate

tert-butyl 2-[4-[5-chloro-2-(4-chloropyrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoropentanoate (PubChem CID 145226757) has the molecular formula C24H25Cl2F2N3O4 and a molecular weight of 528.38 g/mol. Its IUPAC name is tert-butyl 2-[4-[5-chloro-2-(4-chloropyrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoropentanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[5-chloro-2-(4-chloropyrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoropentanoate
PubChem CID145226757
Molecular FormulaC24H25Cl2F2N3O4
Molecular Weight528.38 g/mol
Exact Mass527.12
IUPAC Nametert-butyl 2-[4-[5-chloro-2-(4-chloropyrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoropentanoate
SMILESCOc1cn(C(CC(C)(F)F)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)cn1
InChIInChI=1S/C24H25Cl2F2N3O4/c1-23(2,3)35-22(33)19(10-24(4,27)28)30-13-20(34-5)17(9-21(30)32)16-8-14(25)6-7-18(16)31-12-15(26)11-29-31/h6-9,11-13,19H,10H2,1-5H3
InChIKeyWSPMTQGYVCXZRX-UHFFFAOYSA-N
XLogP5.94
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.38
LogP ≤ 55.94
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-(4-chloropyrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoropentanoate?
The IUPAC name of tert-butyl 2-[4-[5-chloro-2-(4-chloropyrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoropentanoate (CID 145226757) is tert-butyl 2-[4-[5-chloro-2-(4-chloropyrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoropentanoate.
What is the SMILES notation for tert-butyl 2-[4-[5-chloro-2-(4-chloropyrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoropentanoate?
The canonical SMILES for tert-butyl 2-[4-[5-chloro-2-(4-chloropyrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoropentanoate is COc1cn(C(CC(C)(F)F)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)cn1.
What is the InChIKey of tert-butyl 2-[4-[5-chloro-2-(4-chloropyrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoropentanoate?
The InChIKey is WSPMTQGYVCXZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2F2N3O4/c1-23(2,3)35-22(33)19(10-24(4,27)28)30-13-20(34-5)17(9-21(30)32)16-8-14(25)6-7-18(16)31-12-15(26)11-29-31/h6-9,11-13,19H,10H2,1-5H3.
What are the key properties of tert-butyl 2-[4-[5-chloro-2-(4-chloropyrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoropentanoate?
tert-butyl 2-[4-[5-chloro-2-(4-chloropyrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoropentanoate has a molecular weight of 528.38 g/mol, XLogP of 5.94, 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-(4-chloropyrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoropentanoate is sourced from PubChem (CID 145226757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).