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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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).