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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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).