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

C24H30ClN5 — CID 167427118

IUPAC3-[2-chloro-5-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane
SMILESCN1CCC2(CC1)CCN(c1cc(Cl)ncc1C#Cc1cnn(CC3CC3)c1)CC2
InChIInChI=1S/C24H30ClN5/c1-28-10-6-24(7-11-28)8-12-29(13-9-24)22-14-23(25)26-16-21(22)5-4-20-15-27-30(18-20)17-19-2-3-19/h14-16,18-19H,2-3,6-13,17H2,1H3
InChIKeyMTJSAHBIYNKGGP-UHFFFAOYSA-N
MW423.99 g/mol
LogP4.05
Rot. Bonds3

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

3-[2-chloro-5-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane (PubChem CID 167427118) has the molecular formula C24H30ClN5 and a molecular weight of 423.99 g/mol. Its IUPAC name is 3-[2-chloro-5-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[2-chloro-5-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane
PubChem CID167427118
Molecular FormulaC24H30ClN5
Molecular Weight423.99 g/mol
Exact Mass423.22
IUPAC Name3-[2-chloro-5-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane
SMILESCN1CCC2(CC1)CCN(c1cc(Cl)ncc1C#Cc1cnn(CC3CC3)c1)CC2
InChIInChI=1S/C24H30ClN5/c1-28-10-6-24(7-11-28)8-12-29(13-9-24)22-14-23(25)26-16-21(22)5-4-20-15-27-30(18-20)17-19-2-3-19/h14-16,18-19H,2-3,6-13,17H2,1H3
InChIKeyMTJSAHBIYNKGGP-UHFFFAOYSA-N
XLogP4.05
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.99
LogP ≤ 54.05
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-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane
CID 167426882
[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-(1-cyclopropylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol
CID 167427096
2-chloro-5-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]ethynyl]-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridin-4-amine
CID 175857986
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-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol
CID 167426982
2-chloro-4-(4-fluoropiperidin-1-yl)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]ethynyl]pyridine
CID 167426836
2-[1-(cyclopropylmethyl)pyrazol-4-yl]ethynyl-trimethylsilane
CID 154791919
1-[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]ethanone
CID 167426858
[4-[[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexyl]methanol
CID 167427307
1-[2-chloro-5-(2-pyridin-3-ylethynyl)-4-pyridinyl]-4-methylpiperidin-4-ol
CID 167427239
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-(cyclopropylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-[2-chloro-5-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane (CID 167427118) is 3-[2-chloro-5-[2-[1-(cyclopropylmethyl)pyrazol-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-(cyclopropylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-[2-chloro-5-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane is CN1CCC2(CC1)CCN(c1cc(Cl)ncc1C#Cc1cnn(CC3CC3)c1)CC2.
What is the InChIKey of 3-[2-chloro-5-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane?
The InChIKey is MTJSAHBIYNKGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5/c1-28-10-6-24(7-11-28)8-12-29(13-9-24)22-14-23(25)26-16-21(22)5-4-20-15-27-30(18-20)17-19-2-3-19/h14-16,18-19H,2-3,6-13,17H2,1H3.
What are the key properties of 3-[2-chloro-5-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane?
3-[2-chloro-5-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane has a molecular weight of 423.99 g/mol, XLogP of 4.05, 3 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-(cyclopropylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 167427118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).