tert-butyl 2-[4-(5-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate

C26H32FN3O4 — CID 137447743

IUPACtert-butyl 2-[4-(5-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate
SMILESCOc1cn(C(Cc2ccn(C)n2)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(F)ccc1C(C)C
InChIInChI=1S/C26H32FN3O4/c1-16(2)19-9-8-17(27)12-20(19)21-14-24(31)30(15-23(21)33-7)22(25(32)34-26(3,4)5)13-18-10-11-29(6)28-18/h8-12,14-16,22H,13H2,1-7H3
InChIKeyWGLKPXMVMVBSSJ-UHFFFAOYSA-N
MW469.56 g/mol
LogP4.65
Rot. Bonds7

About tert-butyl 2-[4-(5-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate

tert-butyl 2-[4-(5-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate (PubChem CID 137447743) has the molecular formula C26H32FN3O4 and a molecular weight of 469.56 g/mol. Its IUPAC name is tert-butyl 2-[4-(5-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-(5-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate
PubChem CID137447743
Molecular FormulaC26H32FN3O4
Molecular Weight469.56 g/mol
Exact Mass469.24
IUPAC Nametert-butyl 2-[4-(5-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate
SMILESCOc1cn(C(Cc2ccn(C)n2)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(F)ccc1C(C)C
InChIInChI=1S/C26H32FN3O4/c1-16(2)19-9-8-17(27)12-20(19)21-14-24(31)30(15-23(21)33-7)22(25(32)34-26(3,4)5)13-18-10-11-29(6)28-18/h8-12,14-16,22H,13H2,1-7H3
InChIKeyWGLKPXMVMVBSSJ-UHFFFAOYSA-N
XLogP4.65
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Tert-butyl 2-[4-(2-cyano-5-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate
CID 121245916
2-[4-(2-Cyano-5-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid
CID 121245979
2-[4-(5-Fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid
CID 137447770
(2-methoxycarbonylcyclohexen-1-yl) 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
CID 167321451
1-[(5S,7S,8R)-8-(4-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 110154784
1-[(5S,7S,8R)-8-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 110154785
2-(4-fluorophenyl)-4-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]morpholine
CID 118764829
2-(2-Fluorophenyl)-2-methoxy-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one
CID 121548040
1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 124567869
1-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 124567870
(2R)-2-(2-fluorophenyl)-2-methoxy-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one
CID 124623804
(2S)-2-(2-fluorophenyl)-2-methoxy-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one
CID 124623805

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(5-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate?
The IUPAC name of tert-butyl 2-[4-(5-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate (CID 137447743) is tert-butyl 2-[4-(5-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate.
What is the SMILES notation for tert-butyl 2-[4-(5-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate?
The canonical SMILES for tert-butyl 2-[4-(5-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate is COc1cn(C(Cc2ccn(C)n2)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(F)ccc1C(C)C.
What is the InChIKey of tert-butyl 2-[4-(5-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate?
The InChIKey is WGLKPXMVMVBSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O4/c1-16(2)19-9-8-17(27)12-20(19)21-14-24(31)30(15-23(21)33-7)22(25(32)34-26(3,4)5)13-18-10-11-29(6)28-18/h8-12,14-16,22H,13H2,1-7H3.
What are the key properties of tert-butyl 2-[4-(5-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate?
tert-butyl 2-[4-(5-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate has a molecular weight of 469.56 g/mol, XLogP of 4.65, 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-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate is sourced from PubChem (CID 137447743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).