3-[4-[4-[5-chloro-4-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]phenyl]pyrazol-1-yl]propanenitrile

C24H23ClN6O2 — CID 118407978

About 3-[4-[4-[5-chloro-4-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]phenyl]pyrazol-1-yl]propanenitrile

3-[4-[4-[5-chloro-4-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]phenyl]pyrazol-1-yl]propanenitrile (PubChem CID 118407978) has the molecular formula C24H23ClN6O2 and a molecular weight of 462.94 g/mol. Its IUPAC name is 3-[4-[4-[5-chloro-4-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]phenyl]pyrazol-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[4-[4-[5-chloro-4-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]phenyl]pyrazol-1-yl]propanenitrile
• PubChem CID: 118407978
• Molecular Formula: C24H23ClN6O2
• Molecular Weight: 462.94 g/mol
• Exact Mass: 462.16
• IUPAC Name: 3-[4-[4-[5-chloro-4-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]phenyl]pyrazol-1-yl]propanenitrile
• SMILES: N#CCCn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)CNC(=O)O4)cc2)cn1
• InChI: InChI=1S/C24H23ClN6O2/c25-21-14-27-13-20(22(21)30-10-6-24(7-11-30)16-28-23(32)33-24)18-4-2-17(3-5-18)19-12-29-31(15-19)9-1-8-26/h2-5,12-15H,1,6-7,9-11,16H2,(H,28,32)
• InChIKey: FAELJMVPFYTLSB-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 96.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.94
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[5-chloro-4-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]phenyl]pyrazol-1-yl]propanenitrile?

The IUPAC name of 3-[4-[4-[5-chloro-4-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]phenyl]pyrazol-1-yl]propanenitrile (CID 118407978) is 3-[4-[4-[5-chloro-4-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]phenyl]pyrazol-1-yl]propanenitrile.

What is the SMILES notation for 3-[4-[4-[5-chloro-4-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]phenyl]pyrazol-1-yl]propanenitrile?

The canonical SMILES for 3-[4-[4-[5-chloro-4-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]phenyl]pyrazol-1-yl]propanenitrile is N#CCCn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)CNC(=O)O4)cc2)cn1.

What is the InChIKey of 3-[4-[4-[5-chloro-4-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]phenyl]pyrazol-1-yl]propanenitrile?

The InChIKey is FAELJMVPFYTLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O2/c25-21-14-27-13-20(22(21)30-10-6-24(7-11-30)16-28-23(32)33-24)18-4-2-17(3-5-18)19-12-29-31(15-19)9-1-8-26/h2-5,12-15H,1,6-7,9-11,16H2,(H,28,32).

What are the key properties of 3-[4-[4-[5-chloro-4-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]phenyl]pyrazol-1-yl]propanenitrile?

3-[4-[4-[5-chloro-4-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]phenyl]pyrazol-1-yl]propanenitrile has a molecular weight of 462.94 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[5-chloro-4-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]phenyl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 118407978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).