1-[2-(2,7-diazaspiro[4.5]decan-7-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C34H41F3N8S — CID 130376143

IUPAC1-[2-(2,7-diazaspiro[4.5]decan-7-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCCC2(CCNC2)C1
InChIInChI=1S/C34H41F3N8S/c1-23-24(3-4-30-28(23)15-26(18-38)45(30)14-13-44-10-2-7-33(21-44)8-9-39-20-33)19-43-11-5-25(6-12-43)42-31-29-16-27(17-34(35,36)37)46-32(29)41-22-40-31/h3-4,15-16,22,25,39H,2,5-14,17,19-21H2,1H3,(H,40,41,42)
InChIKeyUZGSUVKKTJNGGP-UHFFFAOYSA-N
MW650.82 g/mol
LogP6.08
Rot. Bonds8

About 1-[2-(2,7-diazaspiro[4.5]decan-7-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

1-[2-(2,7-diazaspiro[4.5]decan-7-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 130376143) has the molecular formula C34H41F3N8S and a molecular weight of 650.82 g/mol. Its IUPAC name is 1-[2-(2,7-diazaspiro[4.5]decan-7-yl)ethyl]-4-methyl-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 Name1-[2-(2,7-diazaspiro[4.5]decan-7-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
PubChem CID130376143
Molecular FormulaC34H41F3N8S
Molecular Weight650.82 g/mol
Exact Mass650.31
IUPAC Name1-[2-(2,7-diazaspiro[4.5]decan-7-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCCC2(CCNC2)C1
InChIInChI=1S/C34H41F3N8S/c1-23-24(3-4-30-28(23)15-26(18-38)45(30)14-13-44-10-2-7-33(21-44)8-9-39-20-33)19-43-11-5-25(6-12-43)42-31-29-16-27(17-34(35,36)37)46-32(29)41-22-40-31/h3-4,15-16,22,25,39H,2,5-14,17,19-21H2,1H3,(H,40,41,42)
InChIKeyUZGSUVKKTJNGGP-UHFFFAOYSA-N
XLogP6.08
TPSA85.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.82
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[2-(2,7-diazaspiro[4.5]decan-7-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,7-diazaspiro[4.5]decan-7-yl)ethyl]-4-methyl-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 1-[2-(2,7-diazaspiro[4.5]decan-7-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 130376143) is 1-[2-(2,7-diazaspiro[4.5]decan-7-yl)ethyl]-4-methyl-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 1-[2-(2,7-diazaspiro[4.5]decan-7-yl)ethyl]-4-methyl-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 1-[2-(2,7-diazaspiro[4.5]decan-7-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCCC2(CCNC2)C1.
What is the InChIKey of 1-[2-(2,7-diazaspiro[4.5]decan-7-yl)ethyl]-4-methyl-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 UZGSUVKKTJNGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F3N8S/c1-23-24(3-4-30-28(23)15-26(18-38)45(30)14-13-44-10-2-7-33(21-44)8-9-39-20-33)19-43-11-5-25(6-12-43)42-31-29-16-27(17-34(35,36)37)46-32(29)41-22-40-31/h3-4,15-16,22,25,39H,2,5-14,17,19-21H2,1H3,(H,40,41,42).
What are the key properties of 1-[2-(2,7-diazaspiro[4.5]decan-7-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
1-[2-(2,7-diazaspiro[4.5]decan-7-yl)ethyl]-4-methyl-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 650.82 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,7-diazaspiro[4.5]decan-7-yl)ethyl]-4-methyl-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 130376143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).