N-[3-cyclopentyl-3-[2-[1-(1-methylaziridin-2-yl)ethenyl]-2,8-diazaspiro[3.5]nonan-8-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)-1-[4-[3-(2,2-dimethylhex-5-enyl)-2-(2-ethyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-thiazol-2-yl]but-3-en-2-amine

C56H76F3N9S — CID 166144703

About N-[3-cyclopentyl-3-[2-[1-(1-methylaziridin-2-yl)ethenyl]-2,8-diazaspiro[3.5]nonan-8-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)-1-[4-[3-(2,2-dimethylhex-5-enyl)-2-(2-ethyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-thiazol-2-yl]but-3-en-2-amine

N-[3-cyclopentyl-3-[2-[1-(1-methylaziridin-2-yl)ethenyl]-2,8-diazaspiro[3.5]nonan-8-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)-1-[4-[3-(2,2-dimethylhex-5-enyl)-2-(2-ethyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-thiazol-2-yl]but-3-en-2-amine (PubChem CID 166144703) has the molecular formula C56H76F3N9S and a molecular weight of 964.35 g/mol. Its IUPAC name is N-[3-cyclopentyl-3-[2-[1-(1-methylaziridin-2-yl)ethenyl]-2,8-diazaspiro[3.5]nonan-8-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)-1-[4-[3-(2,2-dimethylhex-5-enyl)-2-(2-ethyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-thiazol-2-yl]but-3-en-2-amine.

Molecular Properties

• Compound Name: N-[3-cyclopentyl-3-[2-[1-(1-methylaziridin-2-yl)ethenyl]-2,8-diazaspiro[3.5]nonan-8-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)-1-[4-[3-(2,2-dimethylhex-5-enyl)-2-(2-ethyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-thiazol-2-yl]but-3-en-2-amine
• PubChem CID: 166144703
• Molecular Formula: C56H76F3N9S
• Molecular Weight: 964.35 g/mol
• Exact Mass: 963.59
• IUPAC Name: N-[3-cyclopentyl-3-[2-[1-(1-methylaziridin-2-yl)ethenyl]-2,8-diazaspiro[3.5]nonan-8-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)-1-[4-[3-(2,2-dimethylhex-5-enyl)-2-(2-ethyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-thiazol-2-yl]but-3-en-2-amine
• SMILES: C=CCCC(C)(C)Cc1c(-c2cccnc2CC)n(CC(F)(F)F)c2ccc(-c3csc(CC(NC(=C)C(C4CCCC4)N4CCCC5(CN(C(=C)C6CN6C)C5)C4)C(=C)N4CCCCN4)n3)cc12
• InChI: InChI=1S/C56H76F3N9S/c1-9-11-23-54(6,7)31-45-44-29-42(21-22-49(44)67(37-56(57,58)59)53(45)43-20-16-25-60-46(43)10-2)48-33-69-51(63-48)30-47(39(4)68-28-15-14-26-61-68)62-38(3)52(41-18-12-13-19-41)65-27-17-24-55(34-65)35-66(36-55)40(5)50-32-64(50)8/h9,16,20-22,25,29,33,41,47,50,52,61-62H,1,3-5,10-15,17-19,23-24,26-28,30-32,34-37H2,2,6-8H3
• InChIKey: NVKRIDIRMDJKRW-UHFFFAOYSA-N
• XLogP: 11.40
• TPSA: 67.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.35
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-cyclopentyl-3-[2-[1-(1-methylaziridin-2-yl)ethenyl]-2,8-diazaspiro[3.5]nonan-8-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)-1-[4-[3-(2,2-dimethylhex-5-enyl)-2-(2-ethyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-thiazol-2-yl]but-3-en-2-amine?

The IUPAC name of N-[3-cyclopentyl-3-[2-[1-(1-methylaziridin-2-yl)ethenyl]-2,8-diazaspiro[3.5]nonan-8-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)-1-[4-[3-(2,2-dimethylhex-5-enyl)-2-(2-ethyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-thiazol-2-yl]but-3-en-2-amine (CID 166144703) is N-[3-cyclopentyl-3-[2-[1-(1-methylaziridin-2-yl)ethenyl]-2,8-diazaspiro[3.5]nonan-8-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)-1-[4-[3-(2,2-dimethylhex-5-enyl)-2-(2-ethyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-thiazol-2-yl]but-3-en-2-amine.

What is the SMILES notation for N-[3-cyclopentyl-3-[2-[1-(1-methylaziridin-2-yl)ethenyl]-2,8-diazaspiro[3.5]nonan-8-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)-1-[4-[3-(2,2-dimethylhex-5-enyl)-2-(2-ethyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-thiazol-2-yl]but-3-en-2-amine?

The canonical SMILES for N-[3-cyclopentyl-3-[2-[1-(1-methylaziridin-2-yl)ethenyl]-2,8-diazaspiro[3.5]nonan-8-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)-1-[4-[3-(2,2-dimethylhex-5-enyl)-2-(2-ethyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-thiazol-2-yl]but-3-en-2-amine is C=CCCC(C)(C)Cc1c(-c2cccnc2CC)n(CC(F)(F)F)c2ccc(-c3csc(CC(NC(=C)C(C4CCCC4)N4CCCC5(CN(C(=C)C6CN6C)C5)C4)C(=C)N4CCCCN4)n3)cc12.

What is the InChIKey of N-[3-cyclopentyl-3-[2-[1-(1-methylaziridin-2-yl)ethenyl]-2,8-diazaspiro[3.5]nonan-8-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)-1-[4-[3-(2,2-dimethylhex-5-enyl)-2-(2-ethyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-thiazol-2-yl]but-3-en-2-amine?

The InChIKey is NVKRIDIRMDJKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H76F3N9S/c1-9-11-23-54(6,7)31-45-44-29-42(21-22-49(44)67(37-56(57,58)59)53(45)43-20-16-25-60-46(43)10-2)48-33-69-51(63-48)30-47(39(4)68-28-15-14-26-61-68)62-38(3)52(41-18-12-13-19-41)65-27-17-24-55(34-65)35-66(36-55)40(5)50-32-64(50)8/h9,16,20-22,25,29,33,41,47,50,52,61-62H,1,3-5,10-15,17-19,23-24,26-28,30-32,34-37H2,2,6-8H3.

What are the key properties of N-[3-cyclopentyl-3-[2-[1-(1-methylaziridin-2-yl)ethenyl]-2,8-diazaspiro[3.5]nonan-8-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)-1-[4-[3-(2,2-dimethylhex-5-enyl)-2-(2-ethyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-thiazol-2-yl]but-3-en-2-amine?

N-[3-cyclopentyl-3-[2-[1-(1-methylaziridin-2-yl)ethenyl]-2,8-diazaspiro[3.5]nonan-8-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)-1-[4-[3-(2,2-dimethylhex-5-enyl)-2-(2-ethyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-thiazol-2-yl]but-3-en-2-amine has a molecular weight of 964.35 g/mol, XLogP of 11.40, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyclopentyl-3-[2-[1-(1-methylaziridin-2-yl)ethenyl]-2,8-diazaspiro[3.5]nonan-8-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)-1-[4-[3-(2,2-dimethylhex-5-enyl)-2-(2-ethyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-thiazol-2-yl]but-3-en-2-amine is sourced from PubChem (CID 166144703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).