N-[1-[4-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-ethyl-3-pyridinyl]-3-[2,2-dimethyl-4-(methylideneamino)butyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-thiazol-2-yl]-3-(diazinan-1-yl)but-3-en-2-yl]-3-methyl-2-(2-methyl-2,6-diazaspiro[3.5]nonan-6-yl)butanamide

C56H80F3N11OS — CID 166144247

About N-[1-[4-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-ethyl-3-pyridinyl]-3-[2,2-dimethyl-4-(methylideneamino)butyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-thiazol-2-yl]-3-(diazinan-1-yl)but-3-en-2-yl]-3-methyl-2-(2-methyl-2,6-diazaspiro[3.5]nonan-6-yl)butanamide

N-[1-[4-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-ethyl-3-pyridinyl]-3-[2,2-dimethyl-4-(methylideneamino)butyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-thiazol-2-yl]-3-(diazinan-1-yl)but-3-en-2-yl]-3-methyl-2-(2-methyl-2,6-diazaspiro[3.5]nonan-6-yl)butanamide (PubChem CID 166144247) has the molecular formula C56H80F3N11OS and a molecular weight of 1012.39 g/mol. Its IUPAC name is N-[1-[4-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-ethyl-3-pyridinyl]-3-[2,2-dimethyl-4-(methylideneamino)butyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-thiazol-2-yl]-3-(diazinan-1-yl)but-3-en-2-yl]-3-methyl-2-(2-methyl-2,6-diazaspiro[3.5]nonan-6-yl)butanamide.

Molecular Properties

• Compound Name: N-[1-[4-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-ethyl-3-pyridinyl]-3-[2,2-dimethyl-4-(methylideneamino)butyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-thiazol-2-yl]-3-(diazinan-1-yl)but-3-en-2-yl]-3-methyl-2-(2-methyl-2,6-diazaspiro[3.5]nonan-6-yl)butanamide
• PubChem CID: 166144247
• Molecular Formula: C56H80F3N11OS
• Molecular Weight: 1012.39 g/mol
• Exact Mass: 1011.62
• IUPAC Name: N-[1-[4-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-ethyl-3-pyridinyl]-3-[2,2-dimethyl-4-(methylideneamino)butyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-thiazol-2-yl]-3-(diazinan-1-yl)but-3-en-2-yl]-3-methyl-2-(2-methyl-2,6-diazaspiro[3.5]nonan-6-yl)butanamide
• SMILES: C=NCCC(C)(C)Cc1c(-c2cc(N3CCN4CCCCC4C3)cnc2CC)n(CC(F)(F)F)c2ccc(-c3csc(CC(NC(=O)C(C(C)C)N4CCCC5(CN(C)C5)C4)C(=C)N4CCCCN4)n3)cc12
• InChI: InChI=1S/C56H80F3N11OS/c1-9-46-44(28-42(31-61-46)67-26-25-66-22-12-10-15-41(66)32-67)52-45(30-54(5,6)19-21-60-7)43-27-40(16-17-49(43)69(52)37-56(57,58)59)48-33-72-50(63-48)29-47(39(4)70-24-13-11-20-62-70)64-53(71)51(38(2)3)68-23-14-18-55(36-68)34-65(8)35-55/h16-17,27-28,31,33,38,41,47,51,62H,4,7,9-15,18-26,29-30,32,34-37H2,1-3,5-6,8H3,(H,64,71)
• InChIKey: YXLRNNJVDYCKLK-UHFFFAOYSA-N
• XLogP: 9.48
• TPSA: 100.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.39
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-ethyl-3-pyridinyl]-3-[2,2-dimethyl-4-(methylideneamino)butyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-thiazol-2-yl]-3-(diazinan-1-yl)but-3-en-2-yl]-3-methyl-2-(2-methyl-2,6-diazaspiro[3.5]nonan-6-yl)butanamide?

The IUPAC name of N-[1-[4-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-ethyl-3-pyridinyl]-3-[2,2-dimethyl-4-(methylideneamino)butyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-thiazol-2-yl]-3-(diazinan-1-yl)but-3-en-2-yl]-3-methyl-2-(2-methyl-2,6-diazaspiro[3.5]nonan-6-yl)butanamide (CID 166144247) is N-[1-[4-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-ethyl-3-pyridinyl]-3-[2,2-dimethyl-4-(methylideneamino)butyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-thiazol-2-yl]-3-(diazinan-1-yl)but-3-en-2-yl]-3-methyl-2-(2-methyl-2,6-diazaspiro[3.5]nonan-6-yl)butanamide.

What is the SMILES notation for N-[1-[4-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-ethyl-3-pyridinyl]-3-[2,2-dimethyl-4-(methylideneamino)butyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-thiazol-2-yl]-3-(diazinan-1-yl)but-3-en-2-yl]-3-methyl-2-(2-methyl-2,6-diazaspiro[3.5]nonan-6-yl)butanamide?

The canonical SMILES for N-[1-[4-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-ethyl-3-pyridinyl]-3-[2,2-dimethyl-4-(methylideneamino)butyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-thiazol-2-yl]-3-(diazinan-1-yl)but-3-en-2-yl]-3-methyl-2-(2-methyl-2,6-diazaspiro[3.5]nonan-6-yl)butanamide is C=NCCC(C)(C)Cc1c(-c2cc(N3CCN4CCCCC4C3)cnc2CC)n(CC(F)(F)F)c2ccc(-c3csc(CC(NC(=O)C(C(C)C)N4CCCC5(CN(C)C5)C4)C(=C)N4CCCCN4)n3)cc12.

What is the InChIKey of N-[1-[4-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-ethyl-3-pyridinyl]-3-[2,2-dimethyl-4-(methylideneamino)butyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-thiazol-2-yl]-3-(diazinan-1-yl)but-3-en-2-yl]-3-methyl-2-(2-methyl-2,6-diazaspiro[3.5]nonan-6-yl)butanamide?

The InChIKey is YXLRNNJVDYCKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H80F3N11OS/c1-9-46-44(28-42(31-61-46)67-26-25-66-22-12-10-15-41(66)32-67)52-45(30-54(5,6)19-21-60-7)43-27-40(16-17-49(43)69(52)37-56(57,58)59)48-33-72-50(63-48)29-47(39(4)70-24-13-11-20-62-70)64-53(71)51(38(2)3)68-23-14-18-55(36-68)34-65(8)35-55/h16-17,27-28,31,33,38,41,47,51,62H,4,7,9-15,18-26,29-30,32,34-37H2,1-3,5-6,8H3,(H,64,71).

What are the key properties of N-[1-[4-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-ethyl-3-pyridinyl]-3-[2,2-dimethyl-4-(methylideneamino)butyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-thiazol-2-yl]-3-(diazinan-1-yl)but-3-en-2-yl]-3-methyl-2-(2-methyl-2,6-diazaspiro[3.5]nonan-6-yl)butanamide?

N-[1-[4-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-ethyl-3-pyridinyl]-3-[2,2-dimethyl-4-(methylideneamino)butyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-thiazol-2-yl]-3-(diazinan-1-yl)but-3-en-2-yl]-3-methyl-2-(2-methyl-2,6-diazaspiro[3.5]nonan-6-yl)butanamide has a molecular weight of 1012.39 g/mol, XLogP of 9.48, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-ethyl-3-pyridinyl]-3-[2,2-dimethyl-4-(methylideneamino)butyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-thiazol-2-yl]-3-(diazinan-1-yl)but-3-en-2-yl]-3-methyl-2-(2-methyl-2,6-diazaspiro[3.5]nonan-6-yl)butanamide is sourced from PubChem (CID 166144247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).