1-[(2S)-1-[2-cyano-5-[[2-[2-ethyl-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

C37H47F3N8O2S2 — CID 146690796

IUPAC1-[(2S)-1-[2-cyano-5-[[2-[2-ethyl-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
SMILESCCc1nc(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/C37H47F3N8O2S2/c1-5-33-43-34(31-17-28(18-37(38,39)40)51-35(31)44-33)47-15-11-36(23-47)10-14-45(22-36)21-26-6-7-32-30(25(26)3)16-27(19-41)48(32)20-24(2)46-12-8-29(9-13-46)52(49,50)42-4/h6-7,16-17,24,29,42H,5,8-15,18,20-23H2,1-4H3/t24-,36?/m0/s1
InChIKeyQGANNEYVLWDAMK-YIDLWOTISA-N
MW756.96 g/mol
LogP6.00
Rot. Bonds10

About 1-[(2S)-1-[2-cyano-5-[[2-[2-ethyl-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-ethyl-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 146690796) has the molecular formula C37H47F3N8O2S2 and a molecular weight of 756.96 g/mol. Its IUPAC name is 1-[(2S)-1-[2-cyano-5-[[2-[2-ethyl-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-ethyl-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 CID146690796
Molecular FormulaC37H47F3N8O2S2
Molecular Weight756.96 g/mol
Exact Mass756.32
IUPAC Name1-[(2S)-1-[2-cyano-5-[[2-[2-ethyl-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
SMILESCCc1nc(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/C37H47F3N8O2S2/c1-5-33-43-34(31-17-28(18-37(38,39)40)51-35(31)44-33)47-15-11-36(23-47)10-14-45(22-36)21-26-6-7-32-30(25(26)3)16-27(19-41)48(32)20-24(2)46-12-8-29(9-13-46)52(49,50)42-4/h6-7,16-17,24,29,42H,5,8-15,18,20-23H2,1-4H3/t24-,36?/m0/s1
InChIKeyQGANNEYVLWDAMK-YIDLWOTISA-N
XLogP6.00
TPSA110.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.96
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[(2S)-1-[2-cyano-5-[[2-[2-ethyl-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-ethyl-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-ethyl-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 146690796) is 1-[(2S)-1-[2-cyano-5-[[2-[2-ethyl-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-ethyl-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-ethyl-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 CCc1nc(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-5-[[2-[2-ethyl-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 QGANNEYVLWDAMK-YIDLWOTISA-N. The full InChI is InChI=1S/C37H47F3N8O2S2/c1-5-33-43-34(31-17-28(18-37(38,39)40)51-35(31)44-33)47-15-11-36(23-47)10-14-45(22-36)21-26-6-7-32-30(25(26)3)16-27(19-41)48(32)20-24(2)46-12-8-29(9-13-46)52(49,50)42-4/h6-7,16-17,24,29,42H,5,8-15,18,20-23H2,1-4H3/t24-,36?/m0/s1.
What are the key properties of 1-[(2S)-1-[2-cyano-5-[[2-[2-ethyl-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-ethyl-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 756.96 g/mol, XLogP of 6.00, 10 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-5-[[2-[2-ethyl-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 146690796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).