8-[[4-(4-fluorophenyl)-2-pyridinyl]-(1-methylpyrazol-3-yl)amino]octanoic acid

C23H27FN4O2 — CID 118363663

IUPAC8-[[4-(4-fluorophenyl)-2-pyridinyl]-(1-methylpyrazol-3-yl)amino]octanoic acid
SMILESCn1ccc(N(CCCCCCCC(=O)O)c2cc(-c3ccc(F)cc3)ccn2)n1
InChIInChI=1S/C23H27FN4O2/c1-27-16-13-21(26-27)28(15-6-4-2-3-5-7-23(29)30)22-17-19(12-14-25-22)18-8-10-20(24)11-9-18/h8-14,16-17H,2-7,15H2,1H3,(H,29,30)
InChIKeyLIPWDWFKWJKBGC-UHFFFAOYSA-N
MW410.49 g/mol
LogP5.18
Rot. Bonds11

About 8-[[4-(4-fluorophenyl)-2-pyridinyl]-(1-methylpyrazol-3-yl)amino]octanoic acid

8-[[4-(4-fluorophenyl)-2-pyridinyl]-(1-methylpyrazol-3-yl)amino]octanoic acid (PubChem CID 118363663) has the molecular formula C23H27FN4O2 and a molecular weight of 410.49 g/mol. Its IUPAC name is 8-[[4-(4-fluorophenyl)-2-pyridinyl]-(1-methylpyrazol-3-yl)amino]octanoic acid.

Molecular Properties

Compound Name8-[[4-(4-fluorophenyl)-2-pyridinyl]-(1-methylpyrazol-3-yl)amino]octanoic acid
PubChem CID118363663
Molecular FormulaC23H27FN4O2
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Name8-[[4-(4-fluorophenyl)-2-pyridinyl]-(1-methylpyrazol-3-yl)amino]octanoic acid
SMILESCn1ccc(N(CCCCCCCC(=O)O)c2cc(-c3ccc(F)cc3)ccn2)n1
InChIInChI=1S/C23H27FN4O2/c1-27-16-13-21(26-27)28(15-6-4-2-3-5-7-23(29)30)22-17-19(12-14-25-22)18-8-10-20(24)11-9-18/h8-14,16-17H,2-7,15H2,1H3,(H,29,30)
InChIKeyLIPWDWFKWJKBGC-UHFFFAOYSA-N
XLogP5.18
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.49
LogP ≤ 55.18
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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Related Compounds

(3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[methyl(1-methyl-1H-pyrazol-3-yl)amino]-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 24825310
Phenylpropanoic acid derivative, 36
CID 44263420
Piperidinyl triazole derivative 3
CID 54597250
Phenylpropanoic acid derivative, 59
CID 44263424
(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
CID 20664141
(4-(4-(7-Aminopyrazolo(1,5-a)pyrimidin-6-yl)phenyl)cyclohexyl)acetic acid
CID 56933229
N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[6-(dimethylamino)-3-pyridinyl]acetamide
CID 118560393
sodium (3R)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]-3,5-dihydroxyheptanoate
CID 44306815
6-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]hexanoic acid
CID 70688067
3-[4-(1-Pyridin-2-ylindazol-6-yl)phenyl]propanoic acid
CID 137637243
trans-(1S,2S)-2-[3-fluoro-4-[3-methyl-1-(5-methyl-2-pyridinyl)pyrazolo[4,3-c]pyridin-6-yl]phenyl]cyclopropane-1-carboxylic acid
CID 137638318
3-[4-(4-Fluoro-1-pyridin-2-ylindazol-6-yl)phenyl]propanoic acid
CID 137643731

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(4-fluorophenyl)-2-pyridinyl]-(1-methylpyrazol-3-yl)amino]octanoic acid?
The IUPAC name of 8-[[4-(4-fluorophenyl)-2-pyridinyl]-(1-methylpyrazol-3-yl)amino]octanoic acid (CID 118363663) is 8-[[4-(4-fluorophenyl)-2-pyridinyl]-(1-methylpyrazol-3-yl)amino]octanoic acid.
What is the SMILES notation for 8-[[4-(4-fluorophenyl)-2-pyridinyl]-(1-methylpyrazol-3-yl)amino]octanoic acid?
The canonical SMILES for 8-[[4-(4-fluorophenyl)-2-pyridinyl]-(1-methylpyrazol-3-yl)amino]octanoic acid is Cn1ccc(N(CCCCCCCC(=O)O)c2cc(-c3ccc(F)cc3)ccn2)n1.
What is the InChIKey of 8-[[4-(4-fluorophenyl)-2-pyridinyl]-(1-methylpyrazol-3-yl)amino]octanoic acid?
The InChIKey is LIPWDWFKWJKBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O2/c1-27-16-13-21(26-27)28(15-6-4-2-3-5-7-23(29)30)22-17-19(12-14-25-22)18-8-10-20(24)11-9-18/h8-14,16-17H,2-7,15H2,1H3,(H,29,30).
What are the key properties of 8-[[4-(4-fluorophenyl)-2-pyridinyl]-(1-methylpyrazol-3-yl)amino]octanoic acid?
8-[[4-(4-fluorophenyl)-2-pyridinyl]-(1-methylpyrazol-3-yl)amino]octanoic acid has a molecular weight of 410.49 g/mol, XLogP of 5.18, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(4-fluorophenyl)-2-pyridinyl]-(1-methylpyrazol-3-yl)amino]octanoic acid is sourced from PubChem (CID 118363663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).