2-[3-(4-fluorophenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-pyridin-4-ylpyrazol-1-yl]acetic acid

C26H29FN4O4 — CID 23588835

IUPAC2-[3-(4-fluorophenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-pyridin-4-ylpyrazol-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2c(-c3ccncc3)c(-c3ccc(F)cc3)nn2CC(=O)O)CC1
InChIInChI=1S/C26H29FN4O4/c1-26(2,3)35-25(34)30-14-10-19(11-15-30)24-22(17-8-12-28-13-9-17)23(29-31(24)16-21(32)33)18-4-6-20(27)7-5-18/h4-9,12-13,19H,10-11,14-16H2,1-3H3,(H,32,33)
InChIKeyOAAUVMKFNQLCQC-UHFFFAOYSA-N
MW480.54 g/mol
LogP4.95
Rot. Bonds5

About 2-[3-(4-fluorophenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-pyridin-4-ylpyrazol-1-yl]acetic acid

2-[3-(4-fluorophenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-pyridin-4-ylpyrazol-1-yl]acetic acid (PubChem CID 23588835) has the molecular formula C26H29FN4O4 and a molecular weight of 480.54 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-pyridin-4-ylpyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-pyridin-4-ylpyrazol-1-yl]acetic acid
PubChem CID23588835
Molecular FormulaC26H29FN4O4
Molecular Weight480.54 g/mol
Exact Mass480.22
IUPAC Name2-[3-(4-fluorophenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-pyridin-4-ylpyrazol-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2c(-c3ccncc3)c(-c3ccc(F)cc3)nn2CC(=O)O)CC1
InChIInChI=1S/C26H29FN4O4/c1-26(2,3)35-25(34)30-14-10-19(11-15-30)24-22(17-8-12-28-13-9-17)23(29-31(24)16-21(32)33)18-4-6-20(27)7-5-18/h4-9,12-13,19H,10-11,14-16H2,1-3H3,(H,32,33)
InChIKeyOAAUVMKFNQLCQC-UHFFFAOYSA-N
XLogP4.95
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-Cyclohexyl[(3S,4S)-3-({4-[1-ethyl-3-(pyridin-3-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
CID 516305
2-[4-[3-(4-Fluorophenyl)-1-methylpyrazol-5-yl]-1-(2-phenylethyl)piperidin-4-yl]pyridine;2,2,2-trifluoroacetic acid
CID 86276247
1-(4-(3-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)ethanone
CID 22262550
8-[3-Fluoro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 118408040
(2R)-2-[(3S,4S)-3-({4-[1-Ethyl-3-(pyridin-3-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
CID 516188
1-[1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethyl)pyridin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71533189
US10030012, Example 61
CID 78318252
US10030012, Example 73
CID 78318380
1-(3-fluoropyridin-4-yl)-4-(3-isopropyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
CID 56912251
1-[4-[[6-(2-Methylpyrazol-3-yl)-3-pyridinyl]methyl]piperidin-1-yl]ethanone
CID 118739856
1-[4-[2-(2-Propylpyrazol-3-yl)-4-pyridinyl]piperidin-1-yl]ethanone
CID 118740171
3-(3-Methylpyrazol-1-yl)-1-[3-(pyridin-3-ylmethyl)piperidin-1-yl]propan-1-one
CID 118740375

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-pyridin-4-ylpyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-(4-fluorophenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-pyridin-4-ylpyrazol-1-yl]acetic acid (CID 23588835) is 2-[3-(4-fluorophenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-pyridin-4-ylpyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-pyridin-4-ylpyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(4-fluorophenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-pyridin-4-ylpyrazol-1-yl]acetic acid is CC(C)(C)OC(=O)N1CCC(c2c(-c3ccncc3)c(-c3ccc(F)cc3)nn2CC(=O)O)CC1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-pyridin-4-ylpyrazol-1-yl]acetic acid?
The InChIKey is OAAUVMKFNQLCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O4/c1-26(2,3)35-25(34)30-14-10-19(11-15-30)24-22(17-8-12-28-13-9-17)23(29-31(24)16-21(32)33)18-4-6-20(27)7-5-18/h4-9,12-13,19H,10-11,14-16H2,1-3H3,(H,32,33).
What are the key properties of 2-[3-(4-fluorophenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-pyridin-4-ylpyrazol-1-yl]acetic acid?
2-[3-(4-fluorophenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-pyridin-4-ylpyrazol-1-yl]acetic acid has a molecular weight of 480.54 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-pyridin-4-ylpyrazol-1-yl]acetic acid is sourced from PubChem (CID 23588835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).