7-[[4-(4-fluorophenyl)-2-pyridinyl]-(1-methylpyrazol-3-yl)amino]heptanoic acid

C22H25FN4O2 — CID 118363664

IUPAC7-[[4-(4-fluorophenyl)-2-pyridinyl]-(1-methylpyrazol-3-yl)amino]heptanoic acid
SMILESCn1ccc(N(CCCCCCC(=O)O)c2cc(-c3ccc(F)cc3)ccn2)n1
InChIInChI=1S/C22H25FN4O2/c1-26-15-12-20(25-26)27(14-5-3-2-4-6-22(28)29)21-16-18(11-13-24-21)17-7-9-19(23)10-8-17/h7-13,15-16H,2-6,14H2,1H3,(H,28,29)
InChIKeyXSBFSFJMHFQGJU-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.79
Rot. Bonds10

About 7-[[4-(4-fluorophenyl)-2-pyridinyl]-(1-methylpyrazol-3-yl)amino]heptanoic acid

7-[[4-(4-fluorophenyl)-2-pyridinyl]-(1-methylpyrazol-3-yl)amino]heptanoic acid (PubChem CID 118363664) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 7-[[4-(4-fluorophenyl)-2-pyridinyl]-(1-methylpyrazol-3-yl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[[4-(4-fluorophenyl)-2-pyridinyl]-(1-methylpyrazol-3-yl)amino]heptanoic acid
PubChem CID118363664
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name7-[[4-(4-fluorophenyl)-2-pyridinyl]-(1-methylpyrazol-3-yl)amino]heptanoic acid
SMILESCn1ccc(N(CCCCCCC(=O)O)c2cc(-c3ccc(F)cc3)ccn2)n1
InChIInChI=1S/C22H25FN4O2/c1-26-15-12-20(25-26)27(14-5-3-2-4-6-22(28)29)21-16-18(11-13-24-21)17-7-9-19(23)10-8-17/h7-13,15-16H,2-6,14H2,1H3,(H,28,29)
InChIKeyXSBFSFJMHFQGJU-UHFFFAOYSA-N
XLogP4.79
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(4-fluorophenyl)-2-pyridinyl]-(1-methylpyrazol-3-yl)amino]heptanoic acid?
The IUPAC name of 7-[[4-(4-fluorophenyl)-2-pyridinyl]-(1-methylpyrazol-3-yl)amino]heptanoic acid (CID 118363664) is 7-[[4-(4-fluorophenyl)-2-pyridinyl]-(1-methylpyrazol-3-yl)amino]heptanoic acid.
What is the SMILES notation for 7-[[4-(4-fluorophenyl)-2-pyridinyl]-(1-methylpyrazol-3-yl)amino]heptanoic acid?
The canonical SMILES for 7-[[4-(4-fluorophenyl)-2-pyridinyl]-(1-methylpyrazol-3-yl)amino]heptanoic acid is Cn1ccc(N(CCCCCCC(=O)O)c2cc(-c3ccc(F)cc3)ccn2)n1.
What is the InChIKey of 7-[[4-(4-fluorophenyl)-2-pyridinyl]-(1-methylpyrazol-3-yl)amino]heptanoic acid?
The InChIKey is XSBFSFJMHFQGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-26-15-12-20(25-26)27(14-5-3-2-4-6-22(28)29)21-16-18(11-13-24-21)17-7-9-19(23)10-8-17/h7-13,15-16H,2-6,14H2,1H3,(H,28,29).
What are the key properties of 7-[[4-(4-fluorophenyl)-2-pyridinyl]-(1-methylpyrazol-3-yl)amino]heptanoic acid?
7-[[4-(4-fluorophenyl)-2-pyridinyl]-(1-methylpyrazol-3-yl)amino]heptanoic acid has a molecular weight of 396.47 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(4-fluorophenyl)-2-pyridinyl]-(1-methylpyrazol-3-yl)amino]heptanoic acid is sourced from PubChem (CID 118363664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).