3-(3-fluorophenyl)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

C27H34FN3O8 — CID 171671537

IUPAC3-(3-fluorophenyl)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESC=CCn1cc(CN2C3CCC2CC(O)(c2cccc(F)c2)C3)c(C)n1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C21H26FN3O.C6H8O7/c1-3-9-24-13-16(15(2)23-24)14-25-19-7-8-20(25)12-21(26,11-19)17-5-4-6-18(22)10-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,10,13,19-20,26H,1,7-9,11-12,14H2,2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyOQZFQQZTRYXGAQ-UHFFFAOYSA-N
MW547.58 g/mol
LogP2.28
Rot. Bonds10

About 3-(3-fluorophenyl)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

3-(3-fluorophenyl)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171671537) has the molecular formula C27H34FN3O8 and a molecular weight of 547.58 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name3-(3-fluorophenyl)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171671537
Molecular FormulaC27H34FN3O8
Molecular Weight547.58 g/mol
Exact Mass547.23
IUPAC Name3-(3-fluorophenyl)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESC=CCn1cc(CN2C3CCC2CC(O)(c2cccc(F)c2)C3)c(C)n1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C21H26FN3O.C6H8O7/c1-3-9-24-13-16(15(2)23-24)14-25-19-7-8-20(25)12-21(26,11-19)17-5-4-6-18(22)10-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,10,13,19-20,26H,1,7-9,11-12,14H2,2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyOQZFQQZTRYXGAQ-UHFFFAOYSA-N
XLogP2.28
TPSA173.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.58
LogP ≤ 52.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 3-(3-fluorophenyl)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171671537) is 3-(3-fluorophenyl)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 3-(3-fluorophenyl)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 3-(3-fluorophenyl)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is C=CCn1cc(CN2C3CCC2CC(O)(c2cccc(F)c2)C3)c(C)n1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 3-(3-fluorophenyl)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is OQZFQQZTRYXGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O.C6H8O7/c1-3-9-24-13-16(15(2)23-24)14-25-19-7-8-20(25)12-21(26,11-19)17-5-4-6-18(22)10-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,10,13,19-20,26H,1,7-9,11-12,14H2,2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 3-(3-fluorophenyl)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
3-(3-fluorophenyl)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 547.58 g/mol, XLogP of 2.28, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171671537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).