2-[2-[3-(2-butoxy-6-fluorophenyl)phenyl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid;2-methylpropan-2-ol

C36H46FN3O5 — CID 144727511

IUPAC2-[2-[3-(2-butoxy-6-fluorophenyl)phenyl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.CCCCOc1cccc(F)c1-c1cccc(-c2cc3c(N4CCC(C)(O)CC4)c(CC(=O)O)c(C)cn3n2)c1
InChIInChI=1S/C32H36FN3O4.C4H10O/c1-4-5-16-40-28-11-7-10-25(33)30(28)23-9-6-8-22(17-23)26-19-27-31(35-14-12-32(3,39)13-15-35)24(18-29(37)38)21(2)20-36(27)34-26;1-4(2,3)5/h6-11,17,19-20,39H,4-5,12-16,18H2,1-3H3,(H,37,38);5H,1-3H3
InChIKeyCVAGRENOGROQRO-UHFFFAOYSA-N
MW619.78 g/mol
LogP7.05
Rot. Bonds9

About 2-[2-[3-(2-butoxy-6-fluorophenyl)phenyl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid;2-methylpropan-2-ol

2-[2-[3-(2-butoxy-6-fluorophenyl)phenyl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid;2-methylpropan-2-ol (PubChem CID 144727511) has the molecular formula C36H46FN3O5 and a molecular weight of 619.78 g/mol. Its IUPAC name is 2-[2-[3-(2-butoxy-6-fluorophenyl)phenyl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

Compound Name2-[2-[3-(2-butoxy-6-fluorophenyl)phenyl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid;2-methylpropan-2-ol
PubChem CID144727511
Molecular FormulaC36H46FN3O5
Molecular Weight619.78 g/mol
Exact Mass619.34
IUPAC Name2-[2-[3-(2-butoxy-6-fluorophenyl)phenyl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.CCCCOc1cccc(F)c1-c1cccc(-c2cc3c(N4CCC(C)(O)CC4)c(CC(=O)O)c(C)cn3n2)c1
InChIInChI=1S/C32H36FN3O4.C4H10O/c1-4-5-16-40-28-11-7-10-25(33)30(28)23-9-6-8-22(17-23)26-19-27-31(35-14-12-32(3,39)13-15-35)24(18-29(37)38)21(2)20-36(27)34-26;1-4(2,3)5/h6-11,17,19-20,39H,4-5,12-16,18H2,1-3H3,(H,37,38);5H,1-3H3
InChIKeyCVAGRENOGROQRO-UHFFFAOYSA-N
XLogP7.05
TPSA107.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.78
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[3-(2-butoxy-6-fluorophenyl)phenyl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid;2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(2-butoxy-6-fluorophenyl)phenyl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid;2-methylpropan-2-ol?
The IUPAC name of 2-[2-[3-(2-butoxy-6-fluorophenyl)phenyl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid;2-methylpropan-2-ol (CID 144727511) is 2-[2-[3-(2-butoxy-6-fluorophenyl)phenyl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid;2-methylpropan-2-ol.
What is the SMILES notation for 2-[2-[3-(2-butoxy-6-fluorophenyl)phenyl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid;2-methylpropan-2-ol?
The canonical SMILES for 2-[2-[3-(2-butoxy-6-fluorophenyl)phenyl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid;2-methylpropan-2-ol is CC(C)(C)O.CCCCOc1cccc(F)c1-c1cccc(-c2cc3c(N4CCC(C)(O)CC4)c(CC(=O)O)c(C)cn3n2)c1.
What is the InChIKey of 2-[2-[3-(2-butoxy-6-fluorophenyl)phenyl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid;2-methylpropan-2-ol?
The InChIKey is CVAGRENOGROQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN3O4.C4H10O/c1-4-5-16-40-28-11-7-10-25(33)30(28)23-9-6-8-22(17-23)26-19-27-31(35-14-12-32(3,39)13-15-35)24(18-29(37)38)21(2)20-36(27)34-26;1-4(2,3)5/h6-11,17,19-20,39H,4-5,12-16,18H2,1-3H3,(H,37,38);5H,1-3H3.
What are the key properties of 2-[2-[3-(2-butoxy-6-fluorophenyl)phenyl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid;2-methylpropan-2-ol?
2-[2-[3-(2-butoxy-6-fluorophenyl)phenyl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid;2-methylpropan-2-ol has a molecular weight of 619.78 g/mol, XLogP of 7.05, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(2-butoxy-6-fluorophenyl)phenyl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 144727511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).