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

C36H45F3N8O3S2 — CID 138497736

IUPAC1-[(2S)-1-[2-cyano-5-[[2-[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methylindol-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(OC)nc7sc(CC(F)(F)F)cc67)C5)C4)ccc32)CC1
InChIInChI=1S/C36H45F3N8O3S2/c1-23(45-11-7-28(8-12-45)52(48,49)41-3)19-47-26(18-40)15-29-24(2)25(5-6-31(29)47)20-44-13-9-35(21-44)10-14-46(22-35)32-30-16-27(17-36(37,38)39)51-33(30)43-34(42-32)50-4/h5-6,15-16,23,28,41H,7-14,17,19-22H2,1-4H3/t23-,35?/m0/s1
InChIKeyVFTBBQGMJZKQJO-MYJVBWMHSA-N
MW758.94 g/mol
LogP5.44
Rot. Bonds10

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

1-[(2S)-1-[2-cyano-5-[[2-[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide (PubChem CID 138497736) has the molecular formula C36H45F3N8O3S2 and a molecular weight of 758.94 g/mol. Its IUPAC name is 1-[(2S)-1-[2-cyano-5-[[2-[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide.

Molecular Properties

Compound Name1-[(2S)-1-[2-cyano-5-[[2-[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide
PubChem CID138497736
Molecular FormulaC36H45F3N8O3S2
Molecular Weight758.94 g/mol
Exact Mass758.30
IUPAC Name1-[(2S)-1-[2-cyano-5-[[2-[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methylindol-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(OC)nc7sc(CC(F)(F)F)cc67)C5)C4)ccc32)CC1
InChIInChI=1S/C36H45F3N8O3S2/c1-23(45-11-7-28(8-12-45)52(48,49)41-3)19-47-26(18-40)15-29-24(2)25(5-6-31(29)47)20-44-13-9-35(21-44)10-14-46(22-35)32-30-16-27(17-36(37,38)39)51-33(30)43-34(42-32)50-4/h5-6,15-16,23,28,41H,7-14,17,19-22H2,1-4H3/t23-,35?/m0/s1
InChIKeyVFTBBQGMJZKQJO-MYJVBWMHSA-N
XLogP5.44
TPSA119.62 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.94
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[(2S)-1-[2-cyano-5-[[2-[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methylindol-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-5-[[2-[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide?
The IUPAC name of 1-[(2S)-1-[2-cyano-5-[[2-[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide (CID 138497736) is 1-[(2S)-1-[2-cyano-5-[[2-[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide.
What is the SMILES notation for 1-[(2S)-1-[2-cyano-5-[[2-[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide?
The canonical SMILES for 1-[(2S)-1-[2-cyano-5-[[2-[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methylindol-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(OC)nc7sc(CC(F)(F)F)cc67)C5)C4)ccc32)CC1.
What is the InChIKey of 1-[(2S)-1-[2-cyano-5-[[2-[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide?
The InChIKey is VFTBBQGMJZKQJO-MYJVBWMHSA-N. The full InChI is InChI=1S/C36H45F3N8O3S2/c1-23(45-11-7-28(8-12-45)52(48,49)41-3)19-47-26(18-40)15-29-24(2)25(5-6-31(29)47)20-44-13-9-35(21-44)10-14-46(22-35)32-30-16-27(17-36(37,38)39)51-33(30)43-34(42-32)50-4/h5-6,15-16,23,28,41H,7-14,17,19-22H2,1-4H3/t23-,35?/m0/s1.
What are the key properties of 1-[(2S)-1-[2-cyano-5-[[2-[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide?
1-[(2S)-1-[2-cyano-5-[[2-[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide has a molecular weight of 758.94 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[2-cyano-5-[[2-[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide is sourced from PubChem (CID 138497736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).