4-[(2S)-1-[5-[[2-[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide

C34H43F3N10O2S2 — CID 138497587

IUPAC4-[(2S)-1-[5-[[2-[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide
SMILESCNS(=O)(=O)N1CCN([C@@H](C)Cn2c(C#N)cc3c(C)c(CN4CCC5(CCN(c6nc(N)nc7sc(CC(F)(F)F)cc67)C5)C4)ccc32)CC1
InChIInChI=1S/C34H43F3N10O2S2/c1-22(44-10-12-46(13-11-44)51(48,49)40-3)18-47-25(17-38)14-27-23(2)24(4-5-29(27)47)19-43-8-6-33(20-43)7-9-45(21-33)30-28-15-26(16-34(35,36)37)50-31(28)42-32(39)41-30/h4-5,14-15,22,40H,6-13,16,18-21H2,1-3H3,(H2,39,41,42)/t22-,33?/m0/s1
InChIKeyFESXKQDIKVUKMB-LJPZCQIFSA-N
MW744.91 g/mol
LogP4.09
Rot. Bonds9

About 4-[(2S)-1-[5-[[2-[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide

4-[(2S)-1-[5-[[2-[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide (PubChem CID 138497587) has the molecular formula C34H43F3N10O2S2 and a molecular weight of 744.91 g/mol. Its IUPAC name is 4-[(2S)-1-[5-[[2-[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[(2S)-1-[5-[[2-[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide
PubChem CID138497587
Molecular FormulaC34H43F3N10O2S2
Molecular Weight744.91 g/mol
Exact Mass744.30
IUPAC Name4-[(2S)-1-[5-[[2-[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide
SMILESCNS(=O)(=O)N1CCN([C@@H](C)Cn2c(C#N)cc3c(C)c(CN4CCC5(CCN(c6nc(N)nc7sc(CC(F)(F)F)cc67)C5)C4)ccc32)CC1
InChIInChI=1S/C34H43F3N10O2S2/c1-22(44-10-12-46(13-11-44)51(48,49)40-3)18-47-25(17-38)14-27-23(2)24(4-5-29(27)47)19-43-8-6-33(20-43)7-9-45(21-33)30-28-15-26(16-34(35,36)37)50-31(28)42-32(39)41-30/h4-5,14-15,22,40H,6-13,16,18-21H2,1-3H3,(H2,39,41,42)/t22-,33?/m0/s1
InChIKeyFESXKQDIKVUKMB-LJPZCQIFSA-N
XLogP4.09
TPSA139.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.91
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[(2S)-1-[5-[[2-[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[5-[[2-[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide?
The IUPAC name of 4-[(2S)-1-[5-[[2-[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide (CID 138497587) is 4-[(2S)-1-[5-[[2-[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-[(2S)-1-[5-[[2-[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide?
The canonical SMILES for 4-[(2S)-1-[5-[[2-[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide is CNS(=O)(=O)N1CCN([C@@H](C)Cn2c(C#N)cc3c(C)c(CN4CCC5(CCN(c6nc(N)nc7sc(CC(F)(F)F)cc67)C5)C4)ccc32)CC1.
What is the InChIKey of 4-[(2S)-1-[5-[[2-[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide?
The InChIKey is FESXKQDIKVUKMB-LJPZCQIFSA-N. The full InChI is InChI=1S/C34H43F3N10O2S2/c1-22(44-10-12-46(13-11-44)51(48,49)40-3)18-47-25(17-38)14-27-23(2)24(4-5-29(27)47)19-43-8-6-33(20-43)7-9-45(21-33)30-28-15-26(16-34(35,36)37)50-31(28)42-32(39)41-30/h4-5,14-15,22,40H,6-13,16,18-21H2,1-3H3,(H2,39,41,42)/t22-,33?/m0/s1.
What are the key properties of 4-[(2S)-1-[5-[[2-[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide?
4-[(2S)-1-[5-[[2-[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide has a molecular weight of 744.91 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-[5-[[2-[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide is sourced from PubChem (CID 138497587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).