7-[6-cyclopropyl-1-ethyl-4-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-2,2-dihydroxyhept-6-enoic acid

C24H26FN3O4 — CID 70376745

IUPAC7-[6-cyclopropyl-1-ethyl-4-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-2,2-dihydroxyhept-6-enoic acid
SMILESCCn1ncc2c(-c3ccc(F)cc3)c(C=CCCCC(O)(O)C(=O)O)c(C3CC3)nc21
InChIInChI=1S/C24H26FN3O4/c1-2-28-22-19(14-26-28)20(15-9-11-17(25)12-10-15)18(21(27-22)16-7-8-16)6-4-3-5-13-24(31,32)23(29)30/h4,6,9-12,14,16,31-32H,2-3,5,7-8,13H2,1H3,(H,29,30)
InChIKeyAWYZPIWZDDPSKX-UHFFFAOYSA-N
MW439.49 g/mol
LogP4.08
Rot. Bonds9

About 7-[6-cyclopropyl-1-ethyl-4-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-2,2-dihydroxyhept-6-enoic acid

7-[6-cyclopropyl-1-ethyl-4-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-2,2-dihydroxyhept-6-enoic acid (PubChem CID 70376745) has the molecular formula C24H26FN3O4 and a molecular weight of 439.49 g/mol. Its IUPAC name is 7-[6-cyclopropyl-1-ethyl-4-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-2,2-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name7-[6-cyclopropyl-1-ethyl-4-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-2,2-dihydroxyhept-6-enoic acid
PubChem CID70376745
Molecular FormulaC24H26FN3O4
Molecular Weight439.49 g/mol
Exact Mass439.19
IUPAC Name7-[6-cyclopropyl-1-ethyl-4-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-2,2-dihydroxyhept-6-enoic acid
SMILESCCn1ncc2c(-c3ccc(F)cc3)c(C=CCCCC(O)(O)C(=O)O)c(C3CC3)nc21
InChIInChI=1S/C24H26FN3O4/c1-2-28-22-19(14-26-28)20(15-9-11-17(25)12-10-15)18(21(27-22)16-7-8-16)6-4-3-5-13-24(31,32)23(29)30/h4,6,9-12,14,16,31-32H,2-3,5,7-8,13H2,1H3,(H,29,30)
InChIKeyAWYZPIWZDDPSKX-UHFFFAOYSA-N
XLogP4.08
TPSA108.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(5-bromo-3-pyridinyl)-6-cyclopropyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid
CID 69184767
(E)-3-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]prop-2-en-1-ol
CID 15480490
ethyl 3-[6-cyclobutyl-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate
CID 91464263
ethyl 3-[4-(5-bromo-3-pyridinyl)-6-cyclopentyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate
CID 90932044
7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2,2-dihydroxyhept-6-enoic acid
CID 74057344
2-cyclopropyl-4-(4-fluorophenyl)-3-(2-methylsulfanylethenyl)quinoline
CID 123797068
(E)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol
CID 22412416
calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;(E,3S,5S)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol
CID 159019647
calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;bis((E,3S,5S)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol)
CID 158223348
6-cyclopropyl-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 140522524
calcium;(E,3R,5R)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 173005876
ethyl (E)-7-[4-(4-fluorophenyl)-5-methyl-1-methylsulfonyl-2-propan-2-ylpyrrol-3-yl]-2,2-dihydroxyhept-6-enoate
CID 19889903

Frequently Asked Questions

What is the IUPAC name of 7-[6-cyclopropyl-1-ethyl-4-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-2,2-dihydroxyhept-6-enoic acid?
The IUPAC name of 7-[6-cyclopropyl-1-ethyl-4-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-2,2-dihydroxyhept-6-enoic acid (CID 70376745) is 7-[6-cyclopropyl-1-ethyl-4-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-2,2-dihydroxyhept-6-enoic acid.
What is the SMILES notation for 7-[6-cyclopropyl-1-ethyl-4-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-2,2-dihydroxyhept-6-enoic acid?
The canonical SMILES for 7-[6-cyclopropyl-1-ethyl-4-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-2,2-dihydroxyhept-6-enoic acid is CCn1ncc2c(-c3ccc(F)cc3)c(C=CCCCC(O)(O)C(=O)O)c(C3CC3)nc21.
What is the InChIKey of 7-[6-cyclopropyl-1-ethyl-4-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-2,2-dihydroxyhept-6-enoic acid?
The InChIKey is AWYZPIWZDDPSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O4/c1-2-28-22-19(14-26-28)20(15-9-11-17(25)12-10-15)18(21(27-22)16-7-8-16)6-4-3-5-13-24(31,32)23(29)30/h4,6,9-12,14,16,31-32H,2-3,5,7-8,13H2,1H3,(H,29,30).
What are the key properties of 7-[6-cyclopropyl-1-ethyl-4-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-2,2-dihydroxyhept-6-enoic acid?
7-[6-cyclopropyl-1-ethyl-4-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-2,2-dihydroxyhept-6-enoic acid has a molecular weight of 439.49 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-cyclopropyl-1-ethyl-4-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-2,2-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 70376745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).