N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(3-phenylpyrazol-1-yl)acetamide

C31H26F2N4O4 — CID 118116422

IUPACN-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(3-phenylpyrazol-1-yl)acetamide
SMILESCCOc1cc(=O)n(C)cc1-c1cc(NC(=O)Cn2ccc(-c3ccccc3)n2)ccc1Oc1ccc(F)cc1F
InChIInChI=1S/C31H26F2N4O4/c1-3-40-29-17-31(39)36(2)18-24(29)23-16-22(10-12-27(23)41-28-11-9-21(32)15-25(28)33)34-30(38)19-37-14-13-26(35-37)20-7-5-4-6-8-20/h4-18H,3,19H2,1-2H3,(H,34,38)
InChIKeyHAQYVYRDVSRKTM-UHFFFAOYSA-N
MW556.57 g/mol
LogP6.02
Rot. Bonds9

About N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(3-phenylpyrazol-1-yl)acetamide

N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(3-phenylpyrazol-1-yl)acetamide (PubChem CID 118116422) has the molecular formula C31H26F2N4O4 and a molecular weight of 556.57 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(3-phenylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(3-phenylpyrazol-1-yl)acetamide
PubChem CID118116422
Molecular FormulaC31H26F2N4O4
Molecular Weight556.57 g/mol
Exact Mass556.19
IUPAC NameN-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(3-phenylpyrazol-1-yl)acetamide
SMILESCCOc1cc(=O)n(C)cc1-c1cc(NC(=O)Cn2ccc(-c3ccccc3)n2)ccc1Oc1ccc(F)cc1F
InChIInChI=1S/C31H26F2N4O4/c1-3-40-29-17-31(39)36(2)18-24(29)23-16-22(10-12-27(23)41-28-11-9-21(32)15-25(28)33)34-30(38)19-37-14-13-26(35-37)20-7-5-4-6-8-20/h4-18H,3,19H2,1-2H3,(H,34,38)
InChIKeyHAQYVYRDVSRKTM-UHFFFAOYSA-N
XLogP6.02
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.57
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(3-phenylpyrazol-1-yl)acetamide?
The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(3-phenylpyrazol-1-yl)acetamide (CID 118116422) is N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(3-phenylpyrazol-1-yl)acetamide.
What is the SMILES notation for N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(3-phenylpyrazol-1-yl)acetamide?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(3-phenylpyrazol-1-yl)acetamide is CCOc1cc(=O)n(C)cc1-c1cc(NC(=O)Cn2ccc(-c3ccccc3)n2)ccc1Oc1ccc(F)cc1F.
What is the InChIKey of N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(3-phenylpyrazol-1-yl)acetamide?
The InChIKey is HAQYVYRDVSRKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N4O4/c1-3-40-29-17-31(39)36(2)18-24(29)23-16-22(10-12-27(23)41-28-11-9-21(32)15-25(28)33)34-30(38)19-37-14-13-26(35-37)20-7-5-4-6-8-20/h4-18H,3,19H2,1-2H3,(H,34,38).
What are the key properties of N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(3-phenylpyrazol-1-yl)acetamide?
N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(3-phenylpyrazol-1-yl)acetamide has a molecular weight of 556.57 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(3-phenylpyrazol-1-yl)acetamide is sourced from PubChem (CID 118116422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).