4-methyl-1-[2-(8-prop-2-enoyl-2,8-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 130376136

IUPAC4-methyl-1-[2-(8-prop-2-enoyl-2,8-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
SMILESC=CC(=O)N1CCCC2(CN(CCn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)C2)C1
InChIInChI=1S/C36H41F3N8OS/c1-3-32(48)46-10-4-9-35(22-46)20-45(21-35)13-14-47-27(18-40)15-29-24(2)25(5-6-31(29)47)19-44-11-7-26(8-12-44)43-33-30-16-28(17-36(37,38)39)49-34(30)42-23-41-33/h3,5-6,15-16,23,26H,1,4,7-14,17,19-22H2,2H3,(H,41,42,43)
InChIKeyBLTOWEHHSNQJAK-UHFFFAOYSA-N
MW690.84 g/mol
LogP6.12
Rot. Bonds9

About 4-methyl-1-[2-(8-prop-2-enoyl-2,8-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-(8-prop-2-enoyl-2,8-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 130376136) has the molecular formula C36H41F3N8OS and a molecular weight of 690.84 g/mol. Its IUPAC name is 4-methyl-1-[2-(8-prop-2-enoyl-2,8-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 Name4-methyl-1-[2-(8-prop-2-enoyl-2,8-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 CID130376136
Molecular FormulaC36H41F3N8OS
Molecular Weight690.84 g/mol
Exact Mass690.31
IUPAC Name4-methyl-1-[2-(8-prop-2-enoyl-2,8-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
SMILESC=CC(=O)N1CCCC2(CN(CCn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)C2)C1
InChIInChI=1S/C36H41F3N8OS/c1-3-32(48)46-10-4-9-35(22-46)20-45(21-35)13-14-47-27(18-40)15-29-24(2)25(5-6-31(29)47)19-44-11-7-26(8-12-44)43-33-30-16-28(17-36(37,38)39)49-34(30)42-23-41-33/h3,5-6,15-16,23,26H,1,4,7-14,17,19-22H2,2H3,(H,41,42,43)
InChIKeyBLTOWEHHSNQJAK-UHFFFAOYSA-N
XLogP6.12
TPSA93.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.84
LogP ≤ 56.12
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-(8-prop-2-enoyl-2,8-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-(8-prop-2-enoyl-2,8-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 130376136) is 4-methyl-1-[2-(8-prop-2-enoyl-2,8-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-(8-prop-2-enoyl-2,8-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-(8-prop-2-enoyl-2,8-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)N1CCCC2(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-(8-prop-2-enoyl-2,8-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 BLTOWEHHSNQJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N8OS/c1-3-32(48)46-10-4-9-35(22-46)20-45(21-35)13-14-47-27(18-40)15-29-24(2)25(5-6-31(29)47)19-44-11-7-26(8-12-44)43-33-30-16-28(17-36(37,38)39)49-34(30)42-23-41-33/h3,5-6,15-16,23,26H,1,4,7-14,17,19-22H2,2H3,(H,41,42,43).
What are the key properties of 4-methyl-1-[2-(8-prop-2-enoyl-2,8-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-(8-prop-2-enoyl-2,8-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-(8-prop-2-enoyl-2,8-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 130376136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).