8-[3-chloro-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C26H27ClF3N5O4 — CID 127046521

About 8-[3-chloro-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

8-[3-chloro-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 127046521) has the molecular formula C26H27ClF3N5O4 and a molecular weight of 565.98 g/mol. Its IUPAC name is 8-[3-chloro-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 8-[3-chloro-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 127046521
• Molecular Formula: C26H27ClF3N5O4
• Molecular Weight: 565.98 g/mol
• Exact Mass: 565.17
• IUPAC Name: 8-[3-chloro-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc(-c3cnn(CCO)c3)cc1)CC2
• InChI: InChI=1S/C24H26ClN5O2.C2HF3O2/c25-21-15-26-14-20(22(21)29-9-6-24(7-10-29)5-8-27-23(24)32)18-3-1-17(2-4-18)19-13-28-30(16-19)11-12-31;3-2(4,5)1(6)7/h1-4,13-16,31H,5-12H2,(H,27,32);(H,6,7)
• InChIKey: GAXGOQRLPONBGR-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 120.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.98
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[3-chloro-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 8-[3-chloro-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 127046521) is 8-[3-chloro-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 8-[3-chloro-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 8-[3-chloro-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc(-c3cnn(CCO)c3)cc1)CC2.

What is the InChIKey of 8-[3-chloro-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is GAXGOQRLPONBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O2.C2HF3O2/c25-21-15-26-14-20(22(21)29-9-6-24(7-10-29)5-8-27-23(24)32)18-3-1-17(2-4-18)19-13-28-30(16-19)11-12-31;3-2(4,5)1(6)7/h1-4,13-16,31H,5-12H2,(H,27,32);(H,6,7).

What are the key properties of 8-[3-chloro-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?

8-[3-chloro-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 565.98 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-chloro-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127046521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).