methyl (2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methylbicyclo[1.1.1]pentane-1-carboxylate

C33H35F3N6O2S — CID 138498900

IUPACmethyl (2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methylbicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(Cn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)(C1)[C@@H]2C
InChIInChI=1S/C33H35F3N6O2S/c1-19-21(4-5-27-25(19)10-23(13-37)42(27)17-31-15-32(16-31,20(31)2)30(43)44-3)14-41-8-6-22(7-9-41)40-28-26-11-24(12-33(34,35)36)45-29(26)39-18-38-28/h4-5,10-11,18,20,22H,6-9,12,14-17H2,1-3H3,(H,38,39,40)/t20-,31?,32?/m0/s1
InChIKeyFOJCCCGGYYOFSB-MKFYJTRJSA-N
MW636.74 g/mol
LogP6.60
Rot. Bonds8

About methyl (2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methylbicyclo[1.1.1]pentane-1-carboxylate

methyl (2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methylbicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 138498900) has the molecular formula C33H35F3N6O2S and a molecular weight of 636.74 g/mol. Its IUPAC name is methyl (2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methylbicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methylbicyclo[1.1.1]pentane-1-carboxylate
PubChem CID138498900
Molecular FormulaC33H35F3N6O2S
Molecular Weight636.74 g/mol
Exact Mass636.25
IUPAC Namemethyl (2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methylbicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(Cn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)(C1)[C@@H]2C
InChIInChI=1S/C33H35F3N6O2S/c1-19-21(4-5-27-25(19)10-23(13-37)42(27)17-31-15-32(16-31,20(31)2)30(43)44-3)14-41-8-6-22(7-9-41)40-28-26-11-24(12-33(34,35)36)45-29(26)39-18-38-28/h4-5,10-11,18,20,22H,6-9,12,14-17H2,1-3H3,(H,38,39,40)/t20-,31?,32?/m0/s1
InChIKeyFOJCCCGGYYOFSB-MKFYJTRJSA-N
XLogP6.60
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.74
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methylbicyclo[1.1.1]pentane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methylbicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of methyl (2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methylbicyclo[1.1.1]pentane-1-carboxylate (CID 138498900) is methyl (2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methylbicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for methyl (2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methylbicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for methyl (2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methylbicyclo[1.1.1]pentane-1-carboxylate is COC(=O)C12CC(Cn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)(C1)[C@@H]2C.
What is the InChIKey of methyl (2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methylbicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is FOJCCCGGYYOFSB-MKFYJTRJSA-N. The full InChI is InChI=1S/C33H35F3N6O2S/c1-19-21(4-5-27-25(19)10-23(13-37)42(27)17-31-15-32(16-31,20(31)2)30(43)44-3)14-41-8-6-22(7-9-41)40-28-26-11-24(12-33(34,35)36)45-29(26)39-18-38-28/h4-5,10-11,18,20,22H,6-9,12,14-17H2,1-3H3,(H,38,39,40)/t20-,31?,32?/m0/s1.
What are the key properties of methyl (2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methylbicyclo[1.1.1]pentane-1-carboxylate?
methyl (2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methylbicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 636.74 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methylbicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 138498900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).