6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylpyrimidin-4-one

C27H24ClF3N4O — CID 171454890

About 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylpyrimidin-4-one

6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylpyrimidin-4-one (PubChem CID 171454890) has the molecular formula C27H24ClF3N4O and a molecular weight of 512.96 g/mol. Its IUPAC name is 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylpyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylpyrimidin-4-one
• PubChem CID: 171454890
• Molecular Formula: C27H24ClF3N4O
• Molecular Weight: 512.96 g/mol
• Exact Mass: 512.16
• IUPAC Name: 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylpyrimidin-4-one
• SMILES: C#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3cc(=O)n(-c4cccc(C(F)(F)F)c4Cl)c(C)n3)CC1)C2
• InChI: InChI=1S/C27H24ClF3N4O/c1-3-17-7-8-18-15-26(25(32)19(18)13-17)9-11-34(12-10-26)22-14-23(36)35(16(2)33-22)21-6-4-5-20(24(21)28)27(29,30)31/h1,4-8,13-14,25H,9-12,15,32H2,2H3/t25-/m1/s1
• InChIKey: UFYYIHXDMLACHW-RUZDIDTESA-N
• XLogP: 5.04
• TPSA: 64.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.96
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylpyrimidin-4-one?

The IUPAC name of 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylpyrimidin-4-one (CID 171454890) is 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylpyrimidin-4-one.

What is the SMILES notation for 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylpyrimidin-4-one?

The canonical SMILES for 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylpyrimidin-4-one is C#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3cc(=O)n(-c4cccc(C(F)(F)F)c4Cl)c(C)n3)CC1)C2.

What is the InChIKey of 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylpyrimidin-4-one?

The InChIKey is UFYYIHXDMLACHW-RUZDIDTESA-N. The full InChI is InChI=1S/C27H24ClF3N4O/c1-3-17-7-8-18-15-26(25(32)19(18)13-17)9-11-34(12-10-26)22-14-23(36)35(16(2)33-22)21-6-4-5-20(24(21)28)27(29,30)31/h1,4-8,13-14,25H,9-12,15,32H2,2H3/t25-/m1/s1.

What are the key properties of 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylpyrimidin-4-one?

6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylpyrimidin-4-one has a molecular weight of 512.96 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 171454890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).