methyl 1-[4-[3-chloro-4-[(3-chloro-5-fluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]pyrazole-3-carboxylate

C23H18Cl2FN5O4 — CID 165398340

IUPACmethyl 1-[4-[3-chloro-4-[(3-chloro-5-fluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(-c2cc(-n3c(C)cc(OCc4ncc(F)cc4Cl)c(Cl)c3=O)c(C)cn2)n1
InChIInChI=1S/C23H18Cl2FN5O4/c1-12-9-28-20(30-5-4-16(29-30)23(33)34-3)8-18(12)31-13(2)6-19(21(25)22(31)32)35-11-17-15(24)7-14(26)10-27-17/h4-10H,11H2,1-3H3
InChIKeyLTEPUUSPIGMROY-UHFFFAOYSA-N
MW518.33 g/mol
LogP4.24
Rot. Bonds6

About methyl 1-[4-[3-chloro-4-[(3-chloro-5-fluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]pyrazole-3-carboxylate

methyl 1-[4-[3-chloro-4-[(3-chloro-5-fluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]pyrazole-3-carboxylate (PubChem CID 165398340) has the molecular formula C23H18Cl2FN5O4 and a molecular weight of 518.33 g/mol. Its IUPAC name is methyl 1-[4-[3-chloro-4-[(3-chloro-5-fluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[3-chloro-4-[(3-chloro-5-fluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]pyrazole-3-carboxylate
PubChem CID165398340
Molecular FormulaC23H18Cl2FN5O4
Molecular Weight518.33 g/mol
Exact Mass517.07
IUPAC Namemethyl 1-[4-[3-chloro-4-[(3-chloro-5-fluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(-c2cc(-n3c(C)cc(OCc4ncc(F)cc4Cl)c(Cl)c3=O)c(C)cn2)n1
InChIInChI=1S/C23H18Cl2FN5O4/c1-12-9-28-20(30-5-4-16(29-30)23(33)34-3)8-18(12)31-13(2)6-19(21(25)22(31)32)35-11-17-15(24)7-14(26)10-27-17/h4-10H,11H2,1-3H3
InChIKeyLTEPUUSPIGMROY-UHFFFAOYSA-N
XLogP4.24
TPSA101.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.33
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[3-chloro-4-[(3-chloro-5-fluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-[4-[3-chloro-4-[(3-chloro-5-fluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]pyrazole-3-carboxylate (CID 165398340) is methyl 1-[4-[3-chloro-4-[(3-chloro-5-fluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[4-[3-chloro-4-[(3-chloro-5-fluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[4-[3-chloro-4-[(3-chloro-5-fluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]pyrazole-3-carboxylate is COC(=O)c1ccn(-c2cc(-n3c(C)cc(OCc4ncc(F)cc4Cl)c(Cl)c3=O)c(C)cn2)n1.
What is the InChIKey of methyl 1-[4-[3-chloro-4-[(3-chloro-5-fluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]pyrazole-3-carboxylate?
The InChIKey is LTEPUUSPIGMROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2FN5O4/c1-12-9-28-20(30-5-4-16(29-30)23(33)34-3)8-18(12)31-13(2)6-19(21(25)22(31)32)35-11-17-15(24)7-14(26)10-27-17/h4-10H,11H2,1-3H3.
What are the key properties of methyl 1-[4-[3-chloro-4-[(3-chloro-5-fluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]pyrazole-3-carboxylate?
methyl 1-[4-[3-chloro-4-[(3-chloro-5-fluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]pyrazole-3-carboxylate has a molecular weight of 518.33 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[3-chloro-4-[(3-chloro-5-fluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]pyrazole-3-carboxylate is sourced from PubChem (CID 165398340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).