1-[2-[(3S)-4-ethenylsulfonyl-3-methylpiperazin-1-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

C33H39F3N8O2S2 — CID 130376176

IUPAC1-[2-[(3S)-4-ethenylsulfonyl-3-methylpiperazin-1-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
SMILESC=CS(=O)(=O)N1CCN(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)C[C@@H]1C
InChIInChI=1S/C33H39F3N8O2S2/c1-4-48(45,46)44-14-12-42(19-22(44)2)11-13-43-26(18-37)15-28-23(3)24(5-6-30(28)43)20-41-9-7-25(8-10-41)40-31-29-16-27(17-33(34,35)36)47-32(29)39-21-38-31/h4-6,15-16,21-22,25H,1,7-14,17,19-20H2,2-3H3,(H,38,39,40)/t22-/m0/s1
InChIKeyUDLQKZYGCQTKGM-QFIPXVFZSA-N
MW700.86 g/mol
LogP5.49
Rot. Bonds10

About 1-[2-[(3S)-4-ethenylsulfonyl-3-methylpiperazin-1-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-[(3S)-4-ethenylsulfonyl-3-methylpiperazin-1-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 130376176) has the molecular formula C33H39F3N8O2S2 and a molecular weight of 700.86 g/mol. Its IUPAC name is 1-[2-[(3S)-4-ethenylsulfonyl-3-methylpiperazin-1-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-[(3S)-4-ethenylsulfonyl-3-methylpiperazin-1-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 CID130376176
Molecular FormulaC33H39F3N8O2S2
Molecular Weight700.86 g/mol
Exact Mass700.26
IUPAC Name1-[2-[(3S)-4-ethenylsulfonyl-3-methylpiperazin-1-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
SMILESC=CS(=O)(=O)N1CCN(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)C[C@@H]1C
InChIInChI=1S/C33H39F3N8O2S2/c1-4-48(45,46)44-14-12-42(19-22(44)2)11-13-43-26(18-37)15-28-23(3)24(5-6-30(28)43)20-41-9-7-25(8-10-41)40-31-29-16-27(17-33(34,35)36)47-32(29)39-21-38-31/h4-6,15-16,21-22,25H,1,7-14,17,19-20H2,2-3H3,(H,38,39,40)/t22-/m0/s1
InChIKeyUDLQKZYGCQTKGM-QFIPXVFZSA-N
XLogP5.49
TPSA110.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.86
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[2-[(3S)-4-ethenylsulfonyl-3-methylpiperazin-1-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-[(3S)-4-ethenylsulfonyl-3-methylpiperazin-1-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-[(3S)-4-ethenylsulfonyl-3-methylpiperazin-1-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 130376176) is 1-[2-[(3S)-4-ethenylsulfonyl-3-methylpiperazin-1-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-[(3S)-4-ethenylsulfonyl-3-methylpiperazin-1-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-[(3S)-4-ethenylsulfonyl-3-methylpiperazin-1-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 C=CS(=O)(=O)N1CCN(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)C[C@@H]1C.
What is the InChIKey of 1-[2-[(3S)-4-ethenylsulfonyl-3-methylpiperazin-1-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 UDLQKZYGCQTKGM-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H39F3N8O2S2/c1-4-48(45,46)44-14-12-42(19-22(44)2)11-13-43-26(18-37)15-28-23(3)24(5-6-30(28)43)20-41-9-7-25(8-10-41)40-31-29-16-27(17-33(34,35)36)47-32(29)39-21-38-31/h4-6,15-16,21-22,25H,1,7-14,17,19-20H2,2-3H3,(H,38,39,40)/t22-/m0/s1.
What are the key properties of 1-[2-[(3S)-4-ethenylsulfonyl-3-methylpiperazin-1-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-[(3S)-4-ethenylsulfonyl-3-methylpiperazin-1-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 700.86 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-4-ethenylsulfonyl-3-methylpiperazin-1-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 130376176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).