4-methyl-1-[2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C35H39F3N8OS — CID 130376139

IUPAC4-methyl-1-[2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-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(CCN(CCn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)C2)C1
InChIInChI=1S/C35H39F3N8OS/c1-3-31(47)45-20-34(21-45)8-11-44(19-34)12-13-46-26(17-39)14-28-23(2)24(4-5-30(28)46)18-43-9-6-25(7-10-43)42-32-29-15-27(16-35(36,37)38)48-33(29)41-22-40-32/h3-5,14-15,22,25H,1,6-13,16,18-21H2,2H3,(H,40,41,42)
InChIKeyUJJDEDPBFPVGSB-UHFFFAOYSA-N
MW676.81 g/mol
LogP5.73
Rot. Bonds9

About 4-methyl-1-[2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-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-2,7-diazaspiro[3.4]octan-7-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 130376139) has the molecular formula C35H39F3N8OS and a molecular weight of 676.81 g/mol. Its IUPAC name is 4-methyl-1-[2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-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-2,7-diazaspiro[3.4]octan-7-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 CID130376139
Molecular FormulaC35H39F3N8OS
Molecular Weight676.81 g/mol
Exact Mass676.29
IUPAC Name4-methyl-1-[2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-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(CCN(CCn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)C2)C1
InChIInChI=1S/C35H39F3N8OS/c1-3-31(47)45-20-34(21-45)8-11-44(19-34)12-13-46-26(17-39)14-28-23(2)24(4-5-30(28)46)18-43-9-6-25(7-10-43)42-32-29-15-27(16-35(36,37)38)48-33(29)41-22-40-32/h3-5,14-15,22,25H,1,6-13,16,18-21H2,2H3,(H,40,41,42)
InChIKeyUJJDEDPBFPVGSB-UHFFFAOYSA-N
XLogP5.73
TPSA93.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.81
LogP ≤ 55.73
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-2,7-diazaspiro[3.4]octan-7-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-2,7-diazaspiro[3.4]octan-7-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 130376139) is 4-methyl-1-[2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-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-2,7-diazaspiro[3.4]octan-7-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-2,7-diazaspiro[3.4]octan-7-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(CCN(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-2,7-diazaspiro[3.4]octan-7-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 UJJDEDPBFPVGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3N8OS/c1-3-31(47)45-20-34(21-45)8-11-44(19-34)12-13-46-26(17-39)14-28-23(2)24(4-5-30(28)46)18-43-9-6-25(7-10-43)42-32-29-15-27(16-35(36,37)38)48-33(29)41-22-40-32/h3-5,14-15,22,25H,1,6-13,16,18-21H2,2H3,(H,40,41,42).
What are the key properties of 4-methyl-1-[2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-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-2,7-diazaspiro[3.4]octan-7-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 676.81 g/mol, XLogP of 5.73, 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-2,7-diazaspiro[3.4]octan-7-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 130376139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).