[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-[3-[2-(2-fluoro-1-hydroxycyclopropyl)ethynyl]phenyl]methanediol

C26H28FN5O4 — CID 170093253

IUPAC[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-[3-[2-(2-fluoro-1-hydroxycyclopropyl)ethynyl]phenyl]methanediol
SMILESCN1CCC(n2cc(-c3cnc(N)c(OC(O)(O)c4cccc(C#CC5(O)CC5F)c4)c3)cn2)CC1
InChIInChI=1S/C26H28FN5O4/c1-31-9-6-21(7-10-31)32-16-19(15-30-32)18-12-22(24(28)29-14-18)36-26(34,35)20-4-2-3-17(11-20)5-8-25(33)13-23(25)27/h2-4,11-12,14-16,21,23,33-35H,6-7,9-10,13H2,1H3,(H2,28,29)
InChIKeyTVWRYTXVFDIOBF-UHFFFAOYSA-N
MW493.54 g/mol
LogP1.79
Rot. Bonds5

About [2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-[3-[2-(2-fluoro-1-hydroxycyclopropyl)ethynyl]phenyl]methanediol

[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-[3-[2-(2-fluoro-1-hydroxycyclopropyl)ethynyl]phenyl]methanediol (PubChem CID 170093253) has the molecular formula C26H28FN5O4 and a molecular weight of 493.54 g/mol. Its IUPAC name is [2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-[3-[2-(2-fluoro-1-hydroxycyclopropyl)ethynyl]phenyl]methanediol.

Molecular Properties

Compound Name[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-[3-[2-(2-fluoro-1-hydroxycyclopropyl)ethynyl]phenyl]methanediol
PubChem CID170093253
Molecular FormulaC26H28FN5O4
Molecular Weight493.54 g/mol
Exact Mass493.21
IUPAC Name[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-[3-[2-(2-fluoro-1-hydroxycyclopropyl)ethynyl]phenyl]methanediol
SMILESCN1CCC(n2cc(-c3cnc(N)c(OC(O)(O)c4cccc(C#CC5(O)CC5F)c4)c3)cn2)CC1
InChIInChI=1S/C26H28FN5O4/c1-31-9-6-21(7-10-31)32-16-19(15-30-32)18-12-22(24(28)29-14-18)36-26(34,35)20-4-2-3-17(11-20)5-8-25(33)13-23(25)27/h2-4,11-12,14-16,21,23,33-35H,6-7,9-10,13H2,1H3,(H2,28,29)
InChIKeyTVWRYTXVFDIOBF-UHFFFAOYSA-N
XLogP1.79
TPSA129.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-[3-[2-(2-fluoro-1-hydroxycyclopropyl)ethynyl]phenyl]methanediol?
The IUPAC name of [2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-[3-[2-(2-fluoro-1-hydroxycyclopropyl)ethynyl]phenyl]methanediol (CID 170093253) is [2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-[3-[2-(2-fluoro-1-hydroxycyclopropyl)ethynyl]phenyl]methanediol.
What is the SMILES notation for [2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-[3-[2-(2-fluoro-1-hydroxycyclopropyl)ethynyl]phenyl]methanediol?
The canonical SMILES for [2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-[3-[2-(2-fluoro-1-hydroxycyclopropyl)ethynyl]phenyl]methanediol is CN1CCC(n2cc(-c3cnc(N)c(OC(O)(O)c4cccc(C#CC5(O)CC5F)c4)c3)cn2)CC1.
What is the InChIKey of [2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-[3-[2-(2-fluoro-1-hydroxycyclopropyl)ethynyl]phenyl]methanediol?
The InChIKey is TVWRYTXVFDIOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O4/c1-31-9-6-21(7-10-31)32-16-19(15-30-32)18-12-22(24(28)29-14-18)36-26(34,35)20-4-2-3-17(11-20)5-8-25(33)13-23(25)27/h2-4,11-12,14-16,21,23,33-35H,6-7,9-10,13H2,1H3,(H2,28,29).
What are the key properties of [2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-[3-[2-(2-fluoro-1-hydroxycyclopropyl)ethynyl]phenyl]methanediol?
[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-[3-[2-(2-fluoro-1-hydroxycyclopropyl)ethynyl]phenyl]methanediol has a molecular weight of 493.54 g/mol, XLogP of 1.79, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-[3-[2-(2-fluoro-1-hydroxycyclopropyl)ethynyl]phenyl]methanediol is sourced from PubChem (CID 170093253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).