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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Related Compounds

3-[2-chloro-5-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane
CID 167427118
tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]carbamate
CID 167427072
1-[2-chloro-5-[2-(1-cyclopropylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol
CID 167427096
1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol
CID 167426982
[1-[2-chloro-5-[2-[1-(oxan-4-ylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
CID 167426743
1-[2-chloro-5-(2-pyridin-3-ylethynyl)-4-pyridinyl]-4-methylpiperidin-4-ol
CID 167427239
2-chloro-4-(4-fluoropiperidin-1-yl)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]ethynyl]pyridine
CID 167426836
1-[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]ethanone
CID 167426858
cis-(1R,3S)-3-[[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
CID 167427193
[1-[2-chloro-5-[2-(4-methyloxan-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
CID 167427365
4-N-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine
CID 171572620
8-[2-chloro-5-[2-(1-methylpyrrolidin-3-yl)ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane
CID 167426705

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).