3-[(3S)-3-amino-1'-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide

C27H26F3N7OS — CID 171454750

About 3-[(3S)-3-amino-1'-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide

3-[(3S)-3-amino-1'-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide (PubChem CID 171454750) has the molecular formula C27H26F3N7OS and a molecular weight of 553.61 g/mol. Its IUPAC name is 3-[(3S)-3-amino-1'-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide.

Molecular Properties

• Compound Name: 3-[(3S)-3-amino-1'-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide
• PubChem CID: 171454750
• Molecular Formula: C27H26F3N7OS
• Molecular Weight: 553.61 g/mol
• Exact Mass: 553.19
• IUPAC Name: 3-[(3S)-3-amino-1'-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide
• SMILES: CNC(=O)C#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3cnc(Sc4cccnc4C(F)(F)F)c(N)n3)CC1)C2
• InChI: InChI=1S/C27H26F3N7OS/c1-33-21(38)7-5-16-4-6-17-14-26(22(31)18(17)13-16)8-11-37(12-9-26)20-15-35-25(24(32)36-20)39-19-3-2-10-34-23(19)27(28,29)30/h2-4,6,10,13,15,22H,8-9,11-12,14,31H2,1H3,(H2,32,36)(H,33,38)/t22-/m1/s1
• InChIKey: XKURUVNGPFPAKD-JOCHJYFZSA-N
• XLogP: 3.56
• TPSA: 123.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.61
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-amino-1'-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide?

The IUPAC name of 3-[(3S)-3-amino-1'-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide (CID 171454750) is 3-[(3S)-3-amino-1'-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide.

What is the SMILES notation for 3-[(3S)-3-amino-1'-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide?

The canonical SMILES for 3-[(3S)-3-amino-1'-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide is CNC(=O)C#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3cnc(Sc4cccnc4C(F)(F)F)c(N)n3)CC1)C2.

What is the InChIKey of 3-[(3S)-3-amino-1'-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide?

The InChIKey is XKURUVNGPFPAKD-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H26F3N7OS/c1-33-21(38)7-5-16-4-6-17-14-26(22(31)18(17)13-16)8-11-37(12-9-26)20-15-35-25(24(32)36-20)39-19-3-2-10-34-23(19)27(28,29)30/h2-4,6,10,13,15,22H,8-9,11-12,14,31H2,1H3,(H2,32,36)(H,33,38)/t22-/m1/s1.

What are the key properties of 3-[(3S)-3-amino-1'-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide?

3-[(3S)-3-amino-1'-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide has a molecular weight of 553.61 g/mol, XLogP of 3.56, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-3-amino-1'-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide is sourced from PubChem (CID 171454750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).