4-chloro-5-fluoro-1'-(1H-pyrazolo[4,3-d]pyrimidine-5-carbonyl)-1-(5,5,5-trifluoro-2-oxopentyl)spiro[indole-3,4'-piperidine]-2-one

C23H19ClF4N6O3 — CID 159808341

About 4-chloro-5-fluoro-1'-(1H-pyrazolo[4,3-d]pyrimidine-5-carbonyl)-1-(5,5,5-trifluoro-2-oxopentyl)spiro[indole-3,4'-piperidine]-2-one

4-chloro-5-fluoro-1'-(1H-pyrazolo[4,3-d]pyrimidine-5-carbonyl)-1-(5,5,5-trifluoro-2-oxopentyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 159808341) has the molecular formula C23H19ClF4N6O3 and a molecular weight of 538.89 g/mol. Its IUPAC name is 4-chloro-5-fluoro-1'-(1H-pyrazolo[4,3-d]pyrimidine-5-carbonyl)-1-(5,5,5-trifluoro-2-oxopentyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

• Compound Name: 4-chloro-5-fluoro-1'-(1H-pyrazolo[4,3-d]pyrimidine-5-carbonyl)-1-(5,5,5-trifluoro-2-oxopentyl)spiro[indole-3,4'-piperidine]-2-one
• PubChem CID: 159808341
• Molecular Formula: C23H19ClF4N6O3
• Molecular Weight: 538.89 g/mol
• Exact Mass: 538.11
• IUPAC Name: 4-chloro-5-fluoro-1'-(1H-pyrazolo[4,3-d]pyrimidine-5-carbonyl)-1-(5,5,5-trifluoro-2-oxopentyl)spiro[indole-3,4'-piperidine]-2-one
• SMILES: O=C(CCC(F)(F)F)CN1C(=O)C2(CCN(C(=O)c3ncc4[nH]ncc4n3)CC2)c2c1ccc(F)c2Cl
• InChI: InChI=1S/C23H19ClF4N6O3/c24-18-13(25)1-2-16-17(18)22(21(37)34(16)11-12(35)3-4-23(26,27)28)5-7-33(8-6-22)20(36)19-29-9-15-14(31-19)10-30-32-15/h1-2,9-10H,3-8,11H2,(H,30,32)
• InChIKey: NKROASCNORQEQA-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 112.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.89
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-1'-(1H-pyrazolo[4,3-d]pyrimidine-5-carbonyl)-1-(5,5,5-trifluoro-2-oxopentyl)spiro[indole-3,4'-piperidine]-2-one?

The IUPAC name of 4-chloro-5-fluoro-1'-(1H-pyrazolo[4,3-d]pyrimidine-5-carbonyl)-1-(5,5,5-trifluoro-2-oxopentyl)spiro[indole-3,4'-piperidine]-2-one (CID 159808341) is 4-chloro-5-fluoro-1'-(1H-pyrazolo[4,3-d]pyrimidine-5-carbonyl)-1-(5,5,5-trifluoro-2-oxopentyl)spiro[indole-3,4'-piperidine]-2-one.

What is the SMILES notation for 4-chloro-5-fluoro-1'-(1H-pyrazolo[4,3-d]pyrimidine-5-carbonyl)-1-(5,5,5-trifluoro-2-oxopentyl)spiro[indole-3,4'-piperidine]-2-one?

The canonical SMILES for 4-chloro-5-fluoro-1'-(1H-pyrazolo[4,3-d]pyrimidine-5-carbonyl)-1-(5,5,5-trifluoro-2-oxopentyl)spiro[indole-3,4'-piperidine]-2-one is O=C(CCC(F)(F)F)CN1C(=O)C2(CCN(C(=O)c3ncc4[nH]ncc4n3)CC2)c2c1ccc(F)c2Cl.

What is the InChIKey of 4-chloro-5-fluoro-1'-(1H-pyrazolo[4,3-d]pyrimidine-5-carbonyl)-1-(5,5,5-trifluoro-2-oxopentyl)spiro[indole-3,4'-piperidine]-2-one?

The InChIKey is NKROASCNORQEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF4N6O3/c24-18-13(25)1-2-16-17(18)22(21(37)34(16)11-12(35)3-4-23(26,27)28)5-7-33(8-6-22)20(36)19-29-9-15-14(31-19)10-30-32-15/h1-2,9-10H,3-8,11H2,(H,30,32).

What are the key properties of 4-chloro-5-fluoro-1'-(1H-pyrazolo[4,3-d]pyrimidine-5-carbonyl)-1-(5,5,5-trifluoro-2-oxopentyl)spiro[indole-3,4'-piperidine]-2-one?

4-chloro-5-fluoro-1'-(1H-pyrazolo[4,3-d]pyrimidine-5-carbonyl)-1-(5,5,5-trifluoro-2-oxopentyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 538.89 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-fluoro-1'-(1H-pyrazolo[4,3-d]pyrimidine-5-carbonyl)-1-(5,5,5-trifluoro-2-oxopentyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 159808341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).