1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide

C34H43F3N8O2S2 — CID 130440368

IUPAC1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide
SMILESCNS(=O)(=O)C1CCN([C@@H](C)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5nc(C)nc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1
InChIInChI=1S/C34H43F3N8O2S2/c1-21(44-13-9-28(10-14-44)49(46,47)39-4)19-45-26(18-38)15-29-22(2)24(5-6-31(29)45)20-43-11-7-25(8-12-43)42-32-30-16-27(17-34(35,36)37)48-33(30)41-23(3)40-32/h5-6,15-16,21,25,28,39H,7-14,17,19-20H2,1-4H3,(H,40,41,42)/t21-/m0/s1
InChIKeyBNMGIQBDJMGFQV-NRFANRHFSA-N
MW716.90 g/mol
LogP5.72
Rot. Bonds10

About 1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide

1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide (PubChem CID 130440368) has the molecular formula C34H43F3N8O2S2 and a molecular weight of 716.90 g/mol. Its IUPAC name is 1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide.

Molecular Properties

Compound Name1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide
PubChem CID130440368
Molecular FormulaC34H43F3N8O2S2
Molecular Weight716.90 g/mol
Exact Mass716.29
IUPAC Name1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide
SMILESCNS(=O)(=O)C1CCN([C@@H](C)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5nc(C)nc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1
InChIInChI=1S/C34H43F3N8O2S2/c1-21(44-13-9-28(10-14-44)49(46,47)39-4)19-45-26(18-38)15-29-22(2)24(5-6-31(29)45)20-43-11-7-25(8-12-43)42-32-30-16-27(17-34(35,36)37)48-33(30)41-23(3)40-32/h5-6,15-16,21,25,28,39H,7-14,17,19-20H2,1-4H3,(H,40,41,42)/t21-/m0/s1
InChIKeyBNMGIQBDJMGFQV-NRFANRHFSA-N
XLogP5.72
TPSA119.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.90
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide?
The IUPAC name of 1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide (CID 130440368) is 1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide.
What is the SMILES notation for 1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide?
The canonical SMILES for 1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide is CNS(=O)(=O)C1CCN([C@@H](C)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5nc(C)nc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1.
What is the InChIKey of 1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide?
The InChIKey is BNMGIQBDJMGFQV-NRFANRHFSA-N. The full InChI is InChI=1S/C34H43F3N8O2S2/c1-21(44-13-9-28(10-14-44)49(46,47)39-4)19-45-26(18-38)15-29-22(2)24(5-6-31(29)45)20-43-11-7-25(8-12-43)42-32-30-16-27(17-34(35,36)37)48-33(30)41-23(3)40-32/h5-6,15-16,21,25,28,39H,7-14,17,19-20H2,1-4H3,(H,40,41,42)/t21-/m0/s1.
What are the key properties of 1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide?
1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide has a molecular weight of 716.90 g/mol, XLogP of 5.72, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide is sourced from PubChem (CID 130440368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).