2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid

C21H20ClF2N3O5 — CID 135205491

IUPAC2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid
SMILESCOCCC(C(=O)O)n1cc(OC)c(-c2cc(Cl)ccc2-c2cnn(C(F)F)c2)cc1=O
InChIInChI=1S/C21H20ClF2N3O5/c1-31-6-5-17(20(29)30)26-11-18(32-2)16(8-19(26)28)15-7-13(22)3-4-14(15)12-9-25-27(10-12)21(23)24/h3-4,7-11,17,21H,5-6H2,1-2H3,(H,29,30)
InChIKeyZEIHUBCRFRCQCZ-UHFFFAOYSA-N
MW467.86 g/mol
LogP4.10
Rot. Bonds9

About 2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid

2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid (PubChem CID 135205491) has the molecular formula C21H20ClF2N3O5 and a molecular weight of 467.86 g/mol. Its IUPAC name is 2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid
PubChem CID135205491
Molecular FormulaC21H20ClF2N3O5
Molecular Weight467.86 g/mol
Exact Mass467.11
IUPAC Name2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid
SMILESCOCCC(C(=O)O)n1cc(OC)c(-c2cc(Cl)ccc2-c2cnn(C(F)F)c2)cc1=O
InChIInChI=1S/C21H20ClF2N3O5/c1-31-6-5-17(20(29)30)26-11-18(32-2)16(8-19(26)28)15-7-13(22)3-4-14(15)12-9-25-27(10-12)21(23)24/h3-4,7-11,17,21H,5-6H2,1-2H3,(H,29,30)
InChIKeyZEIHUBCRFRCQCZ-UHFFFAOYSA-N
XLogP4.10
TPSA95.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.86
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid?
The IUPAC name of 2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid (CID 135205491) is 2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid?
The canonical SMILES for 2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid is COCCC(C(=O)O)n1cc(OC)c(-c2cc(Cl)ccc2-c2cnn(C(F)F)c2)cc1=O.
What is the InChIKey of 2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid?
The InChIKey is ZEIHUBCRFRCQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N3O5/c1-31-6-5-17(20(29)30)26-11-18(32-2)16(8-19(26)28)15-7-13(22)3-4-14(15)12-9-25-27(10-12)21(23)24/h3-4,7-11,17,21H,5-6H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid?
2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid has a molecular weight of 467.86 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid is sourced from PubChem (CID 135205491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).