1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-(methylamino)-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

C36H46F3N9O2S2 — CID 138497709

IUPAC1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-(methylamino)-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
SMILESCNc1nc(N2CCC3(CCN(Cc4ccc5c(cc(C#N)n5C[C@H](C)N5CCC(S(=O)(=O)NC)CC5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C36H46F3N9O2S2/c1-23(46-11-7-28(8-12-46)52(49,50)42-4)19-48-26(18-40)15-29-24(2)25(5-6-31(29)48)20-45-13-9-35(21-45)10-14-47(22-35)32-30-16-27(17-36(37,38)39)51-33(30)44-34(41-3)43-32/h5-6,15-16,23,28,42H,7-14,17,19-22H2,1-4H3,(H,41,43,44)/t23-,35?/m0/s1
InChIKeyIPHYOJRVGXICRA-MYJVBWMHSA-N
MW757.95 g/mol
LogP5.48
Rot. Bonds10

About 1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-(methylamino)-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-(methylamino)-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 138497709) has the molecular formula C36H46F3N9O2S2 and a molecular weight of 757.95 g/mol. Its IUPAC name is 1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-(methylamino)-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-(methylamino)-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 CID138497709
Molecular FormulaC36H46F3N9O2S2
Molecular Weight757.95 g/mol
Exact Mass757.32
IUPAC Name1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-(methylamino)-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
SMILESCNc1nc(N2CCC3(CCN(Cc4ccc5c(cc(C#N)n5C[C@H](C)N5CCC(S(=O)(=O)NC)CC5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C36H46F3N9O2S2/c1-23(46-11-7-28(8-12-46)52(49,50)42-4)19-48-26(18-40)15-29-24(2)25(5-6-31(29)48)20-45-13-9-35(21-45)10-14-47(22-35)32-30-16-27(17-36(37,38)39)51-33(30)44-34(41-3)43-32/h5-6,15-16,23,28,42H,7-14,17,19-22H2,1-4H3,(H,41,43,44)/t23-,35?/m0/s1
InChIKeyIPHYOJRVGXICRA-MYJVBWMHSA-N
XLogP5.48
TPSA122.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.95
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-(methylamino)-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-(methylamino)-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-(methylamino)-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 138497709) is 1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-(methylamino)-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-(methylamino)-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-(methylamino)-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 CNc1nc(N2CCC3(CCN(Cc4ccc5c(cc(C#N)n5C[C@H](C)N5CCC(S(=O)(=O)NC)CC5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1.
What is the InChIKey of 1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-(methylamino)-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 IPHYOJRVGXICRA-MYJVBWMHSA-N. The full InChI is InChI=1S/C36H46F3N9O2S2/c1-23(46-11-7-28(8-12-46)52(49,50)42-4)19-48-26(18-40)15-29-24(2)25(5-6-31(29)48)20-45-13-9-35(21-45)10-14-47(22-35)32-30-16-27(17-36(37,38)39)51-33(30)44-34(41-3)43-32/h5-6,15-16,23,28,42H,7-14,17,19-22H2,1-4H3,(H,41,43,44)/t23-,35?/m0/s1.
What are the key properties of 1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-(methylamino)-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-(methylamino)-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 757.95 g/mol, XLogP of 5.48, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-(methylamino)-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 138497709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).