4-methyl-1-[2-(7-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-2-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C36H41F3N8OS — CID 130376135

About 4-methyl-1-[2-(7-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-2-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

4-methyl-1-[2-(7-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-2-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 130376135) has the molecular formula C36H41F3N8OS and a molecular weight of 690.84 g/mol. Its IUPAC name is 4-methyl-1-[2-(7-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-2-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: 4-methyl-1-[2-(7-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-2-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 130376135
• Molecular Formula: C36H41F3N8OS
• Molecular Weight: 690.84 g/mol
• Exact Mass: 690.31
• IUPAC Name: 4-methyl-1-[2-(7-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-2-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• SMILES: C=CC(=O)N1CCC2(CC1)CN(CCn1c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc31)C2
• InChI: InChI=1S/C36H41F3N8OS/c1-3-32(48)46-12-8-35(9-13-46)21-45(22-35)14-15-47-27(19-40)16-29-24(2)25(4-5-31(29)47)20-44-10-6-26(7-11-44)43-33-30-17-28(18-36(37,38)39)49-34(30)42-23-41-33/h3-5,16-17,23,26H,1,6-15,18,20-22H2,2H3,(H,41,42,43)
• InChIKey: YBLHMVZGISJQRA-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 93.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.84
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-(7-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-2-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The IUPAC name of 4-methyl-1-[2-(7-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-2-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 130376135) is 4-methyl-1-[2-(7-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-2-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

What is the SMILES notation for 4-methyl-1-[2-(7-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-2-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The canonical SMILES for 4-methyl-1-[2-(7-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-2-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is C=CC(=O)N1CCC2(CC1)CN(CCn1c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc31)C2.

What is the InChIKey of 4-methyl-1-[2-(7-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-2-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The InChIKey is YBLHMVZGISJQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N8OS/c1-3-32(48)46-12-8-35(9-13-46)21-45(22-35)14-15-47-27(19-40)16-29-24(2)25(4-5-31(29)47)20-44-10-6-26(7-11-44)43-33-30-17-28(18-36(37,38)39)49-34(30)42-23-41-33/h3-5,16-17,23,26H,1,6-15,18,20-22H2,2H3,(H,41,42,43).

What are the key properties of 4-methyl-1-[2-(7-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-2-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

4-methyl-1-[2-(7-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-2-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile has a molecular weight of 690.84 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-1-[2-(7-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-2-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 130376135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).