4-methyl-1-[2-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C34H37F3N8OS — CID 130376133

IUPAC4-methyl-1-[2-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
SMILESC=CC(=O)N1CC2(CN(CCn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)C2)C1
InChIInChI=1S/C34H37F3N8OS/c1-3-30(46)44-19-33(20-44)17-43(18-33)10-11-45-25(15-38)12-27-22(2)23(4-5-29(27)45)16-42-8-6-24(7-9-42)41-31-28-13-26(14-34(35,36)37)47-32(28)40-21-39-31/h3-5,12-13,21,24H,1,6-11,14,16-20H2,2H3,(H,39,40,41)
InChIKeyMGYLCUDMZZRHAH-UHFFFAOYSA-N
MW662.79 g/mol
LogP5.34
Rot. Bonds9

About 4-methyl-1-[2-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-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-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-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 130376133) has the molecular formula C34H37F3N8OS and a molecular weight of 662.79 g/mol. Its IUPAC name is 4-methyl-1-[2-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-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 Name4-methyl-1-[2-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-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 CID130376133
Molecular FormulaC34H37F3N8OS
Molecular Weight662.79 g/mol
Exact Mass662.28
IUPAC Name4-methyl-1-[2-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
SMILESC=CC(=O)N1CC2(CN(CCn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)C2)C1
InChIInChI=1S/C34H37F3N8OS/c1-3-30(46)44-19-33(20-44)17-43(18-33)10-11-45-25(15-38)12-27-22(2)23(4-5-29(27)45)16-42-8-6-24(7-9-42)41-31-28-13-26(14-34(35,36)37)47-32(28)40-21-39-31/h3-5,12-13,21,24H,1,6-11,14,16-20H2,2H3,(H,39,40,41)
InChIKeyMGYLCUDMZZRHAH-UHFFFAOYSA-N
XLogP5.34
TPSA93.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.79
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-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-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-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 130376133) is 4-methyl-1-[2-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-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-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-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-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-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)N1CC2(CN(CCn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)C2)C1.
What is the InChIKey of 4-methyl-1-[2-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-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 MGYLCUDMZZRHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N8OS/c1-3-30(46)44-19-33(20-44)17-43(18-33)10-11-45-25(15-38)12-27-22(2)23(4-5-29(27)45)16-42-8-6-24(7-9-42)41-31-28-13-26(14-34(35,36)37)47-32(28)40-21-39-31/h3-5,12-13,21,24H,1,6-11,14,16-20H2,2H3,(H,39,40,41).
What are the key properties of 4-methyl-1-[2-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-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-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-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 662.79 g/mol, XLogP of 5.34, 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-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-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 130376133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).