4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]-5-[[2-[2-(propan-2-ylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile

C37H47F3N8O2S2 — CID 138497570

IUPAC4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]-5-[[2-[2-(propan-2-ylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile
SMILESCc1c(CN2CCC3(CCN(c4nc(NC(C)C)nc5sc(CC(F)(F)F)cc45)C3)C2)ccc2c1cc(C#N)n2CCN1CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C37H47F3N8O2S2/c1-24(2)42-35-43-33(31-18-28(19-37(38,39)40)51-34(31)44-35)47-14-10-36(23-47)9-13-46(22-36)21-26-5-6-32-30(25(26)3)17-27(20-41)48(32)16-15-45-11-7-29(8-12-45)52(4,49)50/h5-6,17-18,24,29H,7-16,19,21-23H2,1-4H3,(H,42,43,44)
InChIKeyQGHPSRIHFVGOPU-UHFFFAOYSA-N
MW756.96 g/mol
LogP6.36
Rot. Bonds10

About 4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]-5-[[2-[2-(propan-2-ylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile

4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]-5-[[2-[2-(propan-2-ylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile (PubChem CID 138497570) has the molecular formula C37H47F3N8O2S2 and a molecular weight of 756.96 g/mol. Its IUPAC name is 4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]-5-[[2-[2-(propan-2-ylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile.

Molecular Properties

Compound Name4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]-5-[[2-[2-(propan-2-ylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile
PubChem CID138497570
Molecular FormulaC37H47F3N8O2S2
Molecular Weight756.96 g/mol
Exact Mass756.32
IUPAC Name4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]-5-[[2-[2-(propan-2-ylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile
SMILESCc1c(CN2CCC3(CCN(c4nc(NC(C)C)nc5sc(CC(F)(F)F)cc45)C3)C2)ccc2c1cc(C#N)n2CCN1CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C37H47F3N8O2S2/c1-24(2)42-35-43-33(31-18-28(19-37(38,39)40)51-34(31)44-35)47-14-10-36(23-47)9-13-46(22-36)21-26-5-6-32-30(25(26)3)17-27(20-41)48(32)16-15-45-11-7-29(8-12-45)52(4,49)50/h5-6,17-18,24,29H,7-16,19,21-23H2,1-4H3,(H,42,43,44)
InChIKeyQGHPSRIHFVGOPU-UHFFFAOYSA-N
XLogP6.36
TPSA110.39 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.96
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]-5-[[2-[2-(propan-2-ylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]-5-[[2-[2-(propan-2-ylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile?
The IUPAC name of 4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]-5-[[2-[2-(propan-2-ylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile (CID 138497570) is 4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]-5-[[2-[2-(propan-2-ylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile.
What is the SMILES notation for 4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]-5-[[2-[2-(propan-2-ylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile?
The canonical SMILES for 4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]-5-[[2-[2-(propan-2-ylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile is Cc1c(CN2CCC3(CCN(c4nc(NC(C)C)nc5sc(CC(F)(F)F)cc45)C3)C2)ccc2c1cc(C#N)n2CCN1CCC(S(C)(=O)=O)CC1.
What is the InChIKey of 4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]-5-[[2-[2-(propan-2-ylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile?
The InChIKey is QGHPSRIHFVGOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47F3N8O2S2/c1-24(2)42-35-43-33(31-18-28(19-37(38,39)40)51-34(31)44-35)47-14-10-36(23-47)9-13-46(22-36)21-26-5-6-32-30(25(26)3)17-27(20-41)48(32)16-15-45-11-7-29(8-12-45)52(4,49)50/h5-6,17-18,24,29H,7-16,19,21-23H2,1-4H3,(H,42,43,44).
What are the key properties of 4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]-5-[[2-[2-(propan-2-ylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile?
4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]-5-[[2-[2-(propan-2-ylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile has a molecular weight of 756.96 g/mol, XLogP of 6.36, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]-5-[[2-[2-(propan-2-ylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 138497570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).