3-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane

C21H26ClN5 — CID 167426882

IUPAC3-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane
SMILESCN1CCC2(CC1)CCN(c1cc(Cl)ncc1C#Cc1cnn(C)c1)CC2
InChIInChI=1S/C21H26ClN5/c1-25-9-5-21(6-10-25)7-11-27(12-8-21)19-13-20(22)23-15-18(19)4-3-17-14-24-26(2)16-17/h13-16H,5-12H2,1-2H3
InChIKeyRAIJTEYXOQPUEH-UHFFFAOYSA-N
MW383.93 g/mol
LogP3.18
Rot. Bonds1

About 3-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane

3-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane (PubChem CID 167426882) has the molecular formula C21H26ClN5 and a molecular weight of 383.93 g/mol. Its IUPAC name is 3-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane
PubChem CID167426882
Molecular FormulaC21H26ClN5
Molecular Weight383.93 g/mol
Exact Mass383.19
IUPAC Name3-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane
SMILESCN1CCC2(CC1)CCN(c1cc(Cl)ncc1C#Cc1cnn(C)c1)CC2
InChIInChI=1S/C21H26ClN5/c1-25-9-5-21(6-10-25)7-11-27(12-8-21)19-13-20(22)23-15-18(19)4-3-17-14-24-26(2)16-17/h13-16H,5-12H2,1-2H3
InChIKeyRAIJTEYXOQPUEH-UHFFFAOYSA-N
XLogP3.18
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.93
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane (CID 167426882) is 3-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane is CN1CCC2(CC1)CCN(c1cc(Cl)ncc1C#Cc1cnn(C)c1)CC2.
What is the InChIKey of 3-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane?
The InChIKey is RAIJTEYXOQPUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5/c1-25-9-5-21(6-10-25)7-11-27(12-8-21)19-13-20(22)23-15-18(19)4-3-17-14-24-26(2)16-17/h13-16H,5-12H2,1-2H3.
What are the key properties of 3-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane?
3-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane has a molecular weight of 383.93 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 167426882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).