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

C36H45F3N8O2S2 — CID 138497710

IUPAC1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-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(CN4CCC5(CCN(c6nc(C)nc7sc(CC(F)(F)F)cc67)C5)C4)ccc32)CC1
InChIInChI=1S/C36H45F3N8O2S2/c1-23(45-11-7-29(8-12-45)51(48,49)41-4)19-47-27(18-40)15-30-24(2)26(5-6-32(30)47)20-44-13-9-35(21-44)10-14-46(22-35)33-31-16-28(17-36(37,38)39)50-34(31)43-25(3)42-33/h5-6,15-16,23,29,41H,7-14,17,19-22H2,1-4H3/t23-,35?/m0/s1
InChIKeyNUBAVOIUNJRDQN-MYJVBWMHSA-N
MW742.94 g/mol
LogP5.74
Rot. Bonds9

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

1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide (PubChem CID 138497710) has the molecular formula C36H45F3N8O2S2 and a molecular weight of 742.94 g/mol. Its IUPAC name is 1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide.

Molecular Properties

Compound Name1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide
PubChem CID138497710
Molecular FormulaC36H45F3N8O2S2
Molecular Weight742.94 g/mol
Exact Mass742.31
IUPAC Name1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-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(CN4CCC5(CCN(c6nc(C)nc7sc(CC(F)(F)F)cc67)C5)C4)ccc32)CC1
InChIInChI=1S/C36H45F3N8O2S2/c1-23(45-11-7-29(8-12-45)51(48,49)41-4)19-47-27(18-40)15-30-24(2)26(5-6-32(30)47)20-44-13-9-35(21-44)10-14-46(22-35)33-31-16-28(17-36(37,38)39)50-34(31)43-25(3)42-33/h5-6,15-16,23,29,41H,7-14,17,19-22H2,1-4H3/t23-,35?/m0/s1
InChIKeyNUBAVOIUNJRDQN-MYJVBWMHSA-N
XLogP5.74
TPSA110.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.94
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-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-[[2-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide?
The IUPAC name of 1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide (CID 138497710) is 1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-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-[[2-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide?
The canonical SMILES for 1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-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(CN4CCC5(CCN(c6nc(C)nc7sc(CC(F)(F)F)cc67)C5)C4)ccc32)CC1.
What is the InChIKey of 1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide?
The InChIKey is NUBAVOIUNJRDQN-MYJVBWMHSA-N. The full InChI is InChI=1S/C36H45F3N8O2S2/c1-23(45-11-7-29(8-12-45)51(48,49)41-4)19-47-27(18-40)15-30-24(2)26(5-6-32(30)47)20-44-13-9-35(21-44)10-14-46(22-35)33-31-16-28(17-36(37,38)39)50-34(31)43-25(3)42-33/h5-6,15-16,23,29,41H,7-14,17,19-22H2,1-4H3/t23-,35?/m0/s1.
What are the key properties of 1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide?
1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide has a molecular weight of 742.94 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 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-[[2-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide is sourced from PubChem (CID 138497710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).