[3-[[5-fluoro-1-[2-(1-methylpiperidin-4-yl)ethyl]indazol-3-yl]amino]-4-pyridinyl]methanediol

C21H26FN5O2 — CID 123181212

IUPAC[3-[[5-fluoro-1-[2-(1-methylpiperidin-4-yl)ethyl]indazol-3-yl]amino]-4-pyridinyl]methanediol
SMILESCN1CCC(CCn2nc(Nc3cnccc3C(O)O)c3cc(F)ccc32)CC1
InChIInChI=1S/C21H26FN5O2/c1-26-9-5-14(6-10-26)7-11-27-19-3-2-15(22)12-17(19)20(25-27)24-18-13-23-8-4-16(18)21(28)29/h2-4,8,12-14,21,28-29H,5-7,9-11H2,1H3,(H,24,25)
InChIKeyZYNSDIZIZZLQHH-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.03
Rot. Bonds6

About [3-[[5-fluoro-1-[2-(1-methylpiperidin-4-yl)ethyl]indazol-3-yl]amino]-4-pyridinyl]methanediol

[3-[[5-fluoro-1-[2-(1-methylpiperidin-4-yl)ethyl]indazol-3-yl]amino]-4-pyridinyl]methanediol (PubChem CID 123181212) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is [3-[[5-fluoro-1-[2-(1-methylpiperidin-4-yl)ethyl]indazol-3-yl]amino]-4-pyridinyl]methanediol.

Molecular Properties

Compound Name[3-[[5-fluoro-1-[2-(1-methylpiperidin-4-yl)ethyl]indazol-3-yl]amino]-4-pyridinyl]methanediol
PubChem CID123181212
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC Name[3-[[5-fluoro-1-[2-(1-methylpiperidin-4-yl)ethyl]indazol-3-yl]amino]-4-pyridinyl]methanediol
SMILESCN1CCC(CCn2nc(Nc3cnccc3C(O)O)c3cc(F)ccc32)CC1
InChIInChI=1S/C21H26FN5O2/c1-26-9-5-14(6-10-26)7-11-27-19-3-2-15(22)12-17(19)20(25-27)24-18-13-23-8-4-16(18)21(28)29/h2-4,8,12-14,21,28-29H,5-7,9-11H2,1H3,(H,24,25)
InChIKeyZYNSDIZIZZLQHH-UHFFFAOYSA-N
XLogP3.03
TPSA86.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[5-fluoro-1-[2-(1-methylpiperidin-4-yl)ethyl]indazol-3-yl]amino]-4-pyridinyl]methanediol?
The IUPAC name of [3-[[5-fluoro-1-[2-(1-methylpiperidin-4-yl)ethyl]indazol-3-yl]amino]-4-pyridinyl]methanediol (CID 123181212) is [3-[[5-fluoro-1-[2-(1-methylpiperidin-4-yl)ethyl]indazol-3-yl]amino]-4-pyridinyl]methanediol.
What is the SMILES notation for [3-[[5-fluoro-1-[2-(1-methylpiperidin-4-yl)ethyl]indazol-3-yl]amino]-4-pyridinyl]methanediol?
The canonical SMILES for [3-[[5-fluoro-1-[2-(1-methylpiperidin-4-yl)ethyl]indazol-3-yl]amino]-4-pyridinyl]methanediol is CN1CCC(CCn2nc(Nc3cnccc3C(O)O)c3cc(F)ccc32)CC1.
What is the InChIKey of [3-[[5-fluoro-1-[2-(1-methylpiperidin-4-yl)ethyl]indazol-3-yl]amino]-4-pyridinyl]methanediol?
The InChIKey is ZYNSDIZIZZLQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O2/c1-26-9-5-14(6-10-26)7-11-27-19-3-2-15(22)12-17(19)20(25-27)24-18-13-23-8-4-16(18)21(28)29/h2-4,8,12-14,21,28-29H,5-7,9-11H2,1H3,(H,24,25).
What are the key properties of [3-[[5-fluoro-1-[2-(1-methylpiperidin-4-yl)ethyl]indazol-3-yl]amino]-4-pyridinyl]methanediol?
[3-[[5-fluoro-1-[2-(1-methylpiperidin-4-yl)ethyl]indazol-3-yl]amino]-4-pyridinyl]methanediol has a molecular weight of 399.47 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-fluoro-1-[2-(1-methylpiperidin-4-yl)ethyl]indazol-3-yl]amino]-4-pyridinyl]methanediol is sourced from PubChem (CID 123181212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).