1-[2-[(3R,5S)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C34H43F3N8O2S2 — CID 130440332

IUPAC1-[2-[(3R,5S)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]propyl]-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)n2CC(C)N1C[C@@H](C)N(S(C)(=O)=O)[C@@H](C)C1
InChIInChI=1S/C34H43F3N8O2S2/c1-21(43-16-22(2)45(23(3)17-43)49(5,46)47)18-44-27(15-38)12-29-24(4)25(6-7-31(29)44)19-42-10-8-26(9-11-42)41-32-30-13-28(14-34(35,36)37)48-33(30)40-20-39-32/h6-7,12-13,20-23,26H,8-11,14,16-19H2,1-5H3,(H,39,40,41)/t21?,22-,23+
InChIKeyRODDXOLQIUEVEF-NOTZXAQLSA-N
MW716.90 g/mol
LogP5.75
Rot. Bonds9

About 1-[2-[(3R,5S)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]propyl]-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-[(3R,5S)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]propyl]-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 130440332) has the molecular formula C34H43F3N8O2S2 and a molecular weight of 716.90 g/mol. Its IUPAC name is 1-[2-[(3R,5S)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]propyl]-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-[(3R,5S)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]propyl]-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 CID130440332
Molecular FormulaC34H43F3N8O2S2
Molecular Weight716.90 g/mol
Exact Mass716.29
IUPAC Name1-[2-[(3R,5S)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]propyl]-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)n2CC(C)N1C[C@@H](C)N(S(C)(=O)=O)[C@@H](C)C1
InChIInChI=1S/C34H43F3N8O2S2/c1-21(43-16-22(2)45(23(3)17-43)49(5,46)47)18-44-27(15-38)12-29-24(4)25(6-7-31(29)44)19-42-10-8-26(9-11-42)41-32-30-13-28(14-34(35,36)37)48-33(30)40-20-39-32/h6-7,12-13,20-23,26H,8-11,14,16-19H2,1-5H3,(H,39,40,41)/t21?,22-,23+
InChIKeyRODDXOLQIUEVEF-NOTZXAQLSA-N
XLogP5.75
TPSA110.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.90
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[2-[(3R,5S)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]propyl]-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-[(3R,5S)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]propyl]-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-[(3R,5S)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]propyl]-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 130440332) is 1-[2-[(3R,5S)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]propyl]-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-[(3R,5S)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]propyl]-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-[(3R,5S)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]propyl]-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)n2CC(C)N1C[C@@H](C)N(S(C)(=O)=O)[C@@H](C)C1.
What is the InChIKey of 1-[2-[(3R,5S)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]propyl]-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 RODDXOLQIUEVEF-NOTZXAQLSA-N. The full InChI is InChI=1S/C34H43F3N8O2S2/c1-21(43-16-22(2)45(23(3)17-43)49(5,46)47)18-44-27(15-38)12-29-24(4)25(6-7-31(29)44)19-42-10-8-26(9-11-42)41-32-30-13-28(14-34(35,36)37)48-33(30)40-20-39-32/h6-7,12-13,20-23,26H,8-11,14,16-19H2,1-5H3,(H,39,40,41)/t21?,22-,23+.
What are the key properties of 1-[2-[(3R,5S)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]propyl]-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-[(3R,5S)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]propyl]-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 716.90 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R,5S)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]propyl]-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 130440332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).