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

C26H28FN5O4 — CID 170090678

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

[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-[2-fluoro-5-[2-(1-hydroxycyclopropyl)ethynyl]phenyl]methanediol (PubChem CID 170090678) 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-[2-fluoro-5-[2-(1-hydroxycyclopropyl)ethynyl]phenyl]methanediol.

Molecular Properties

• Compound Name: [2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-[2-fluoro-5-[2-(1-hydroxycyclopropyl)ethynyl]phenyl]methanediol
• PubChem CID: 170090678
• Molecular Formula: C26H28FN5O4
• Molecular Weight: 493.54 g/mol
• Exact Mass: 493.21
• IUPAC Name: [2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-[2-fluoro-5-[2-(1-hydroxycyclopropyl)ethynyl]phenyl]methanediol
• SMILES: CN1CCC(n2cc(-c3cnc(N)c(OC(O)(O)c4cc(C#CC5(O)CC5)ccc4F)c3)cn2)CC1
• InChI: InChI=1S/C26H28FN5O4/c1-31-10-5-20(6-11-31)32-16-19(15-30-32)18-13-23(24(28)29-14-18)36-26(34,35)21-12-17(2-3-22(21)27)4-7-25(33)8-9-25/h2-3,12-16,20,33-35H,5-6,8-11H2,1H3,(H2,28,29)
• InChIKey: HNWMMPLIHCQWCQ-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 129.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.54
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-[2-fluoro-5-[2-(1-hydroxycyclopropyl)ethynyl]phenyl]methanediol?

The IUPAC name of [2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-[2-fluoro-5-[2-(1-hydroxycyclopropyl)ethynyl]phenyl]methanediol (CID 170090678) is [2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-[2-fluoro-5-[2-(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-[2-fluoro-5-[2-(1-hydroxycyclopropyl)ethynyl]phenyl]methanediol?

The canonical SMILES for [2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-[2-fluoro-5-[2-(1-hydroxycyclopropyl)ethynyl]phenyl]methanediol is CN1CCC(n2cc(-c3cnc(N)c(OC(O)(O)c4cc(C#CC5(O)CC5)ccc4F)c3)cn2)CC1.

What is the InChIKey of [2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-[2-fluoro-5-[2-(1-hydroxycyclopropyl)ethynyl]phenyl]methanediol?

The InChIKey is HNWMMPLIHCQWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O4/c1-31-10-5-20(6-11-31)32-16-19(15-30-32)18-13-23(24(28)29-14-18)36-26(34,35)21-12-17(2-3-22(21)27)4-7-25(33)8-9-25/h2-3,12-16,20,33-35H,5-6,8-11H2,1H3,(H2,28,29).

What are the key properties of [2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-[2-fluoro-5-[2-(1-hydroxycyclopropyl)ethynyl]phenyl]methanediol?

[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-[2-fluoro-5-[2-(1-hydroxycyclopropyl)ethynyl]phenyl]methanediol has a molecular weight of 493.54 g/mol, XLogP of 1.98, 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-[2-fluoro-5-[2-(1-hydroxycyclopropyl)ethynyl]phenyl]methanediol is sourced from PubChem (CID 170090678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).