4-methyl-1-[2-(2-prop-2-enoyl-2,8-diazaspiro[4.5]decan-8-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C37H43F3N8OS — CID 130376130

IUPAC4-methyl-1-[2-(2-prop-2-enoyl-2,8-diazaspiro[4.5]decan-8-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)N1CCC2(CCN(CCn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)CC2)C1
InChIInChI=1S/C37H43F3N8OS/c1-3-33(49)47-15-10-36(23-47)8-13-45(14-9-36)16-17-48-28(21-41)18-30-25(2)26(4-5-32(30)48)22-46-11-6-27(7-12-46)44-34-31-19-29(20-37(38,39)40)50-35(31)43-24-42-34/h3-5,18-19,24,27H,1,6-17,20,22-23H2,2H3,(H,42,43,44)
InChIKeyNVIULTCAVOVVAW-UHFFFAOYSA-N
MW704.87 g/mol
LogP6.51
Rot. Bonds9

About 4-methyl-1-[2-(2-prop-2-enoyl-2,8-diazaspiro[4.5]decan-8-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-2,8-diazaspiro[4.5]decan-8-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 130376130) has the molecular formula C37H43F3N8OS and a molecular weight of 704.87 g/mol. Its IUPAC name is 4-methyl-1-[2-(2-prop-2-enoyl-2,8-diazaspiro[4.5]decan-8-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-2,8-diazaspiro[4.5]decan-8-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 CID130376130
Molecular FormulaC37H43F3N8OS
Molecular Weight704.87 g/mol
Exact Mass704.32
IUPAC Name4-methyl-1-[2-(2-prop-2-enoyl-2,8-diazaspiro[4.5]decan-8-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)N1CCC2(CCN(CCn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)CC2)C1
InChIInChI=1S/C37H43F3N8OS/c1-3-33(49)47-15-10-36(23-47)8-13-45(14-9-36)16-17-48-28(21-41)18-30-25(2)26(4-5-32(30)48)22-46-11-6-27(7-12-46)44-34-31-19-29(20-37(38,39)40)50-35(31)43-24-42-34/h3-5,18-19,24,27H,1,6-17,20,22-23H2,2H3,(H,42,43,44)
InChIKeyNVIULTCAVOVVAW-UHFFFAOYSA-N
XLogP6.51
TPSA93.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.87
LogP ≤ 56.51
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-2,8-diazaspiro[4.5]decan-8-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-2,8-diazaspiro[4.5]decan-8-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 130376130) is 4-methyl-1-[2-(2-prop-2-enoyl-2,8-diazaspiro[4.5]decan-8-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-2,8-diazaspiro[4.5]decan-8-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-2,8-diazaspiro[4.5]decan-8-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(CCN(CCn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)CC2)C1.
What is the InChIKey of 4-methyl-1-[2-(2-prop-2-enoyl-2,8-diazaspiro[4.5]decan-8-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 NVIULTCAVOVVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F3N8OS/c1-3-33(49)47-15-10-36(23-47)8-13-45(14-9-36)16-17-48-28(21-41)18-30-25(2)26(4-5-32(30)48)22-46-11-6-27(7-12-46)44-34-31-19-29(20-37(38,39)40)50-35(31)43-24-42-34/h3-5,18-19,24,27H,1,6-17,20,22-23H2,2H3,(H,42,43,44).
What are the key properties of 4-methyl-1-[2-(2-prop-2-enoyl-2,8-diazaspiro[4.5]decan-8-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-2,8-diazaspiro[4.5]decan-8-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 704.87 g/mol, XLogP of 6.51, 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-2,8-diazaspiro[4.5]decan-8-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 130376130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).