N-[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]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-(methylamino)propanamide

C34H39F3N8O2S — CID 130444009

IUPACN-[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]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-(methylamino)propanamide
SMILESCNC(CO)C(=O)NC12CC(Cn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)(C1)C2
InChIInChI=1S/C34H39F3N8O2S/c1-20-21(13-44-7-5-22(6-8-44)42-29-26-10-24(11-34(35,36)37)48-31(26)41-19-40-29)3-4-28-25(20)9-23(12-38)45(28)18-32-15-33(16-32,17-32)43-30(47)27(14-46)39-2/h3-4,9-10,19,22,27,39,46H,5-8,11,13-18H2,1-2H3,(H,43,47)(H,40,41,42)
InChIKeySAQMPZOUYKDIAY-UHFFFAOYSA-N
MW680.80 g/mol
LogP4.63
Rot. Bonds11

About N-[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]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-(methylamino)propanamide

N-[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]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-(methylamino)propanamide (PubChem CID 130444009) has the molecular formula C34H39F3N8O2S and a molecular weight of 680.80 g/mol. Its IUPAC name is N-[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]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[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]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-(methylamino)propanamide
PubChem CID130444009
Molecular FormulaC34H39F3N8O2S
Molecular Weight680.80 g/mol
Exact Mass680.29
IUPAC NameN-[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]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-(methylamino)propanamide
SMILESCNC(CO)C(=O)NC12CC(Cn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)(C1)C2
InChIInChI=1S/C34H39F3N8O2S/c1-20-21(13-44-7-5-22(6-8-44)42-29-26-10-24(11-34(35,36)37)48-31(26)41-19-40-29)3-4-28-25(20)9-23(12-38)45(28)18-32-15-33(16-32,17-32)43-30(47)27(14-46)39-2/h3-4,9-10,19,22,27,39,46H,5-8,11,13-18H2,1-2H3,(H,43,47)(H,40,41,42)
InChIKeySAQMPZOUYKDIAY-UHFFFAOYSA-N
XLogP4.63
TPSA131.13 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.80
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[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]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[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]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-(methylamino)propanamide?
The IUPAC name of N-[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]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-(methylamino)propanamide (CID 130444009) is N-[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]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-(methylamino)propanamide.
What is the SMILES notation for N-[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]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-(methylamino)propanamide?
The canonical SMILES for N-[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]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-(methylamino)propanamide is CNC(CO)C(=O)NC12CC(Cn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)(C1)C2.
What is the InChIKey of N-[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]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-(methylamino)propanamide?
The InChIKey is SAQMPZOUYKDIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3N8O2S/c1-20-21(13-44-7-5-22(6-8-44)42-29-26-10-24(11-34(35,36)37)48-31(26)41-19-40-29)3-4-28-25(20)9-23(12-38)45(28)18-32-15-33(16-32,17-32)43-30(47)27(14-46)39-2/h3-4,9-10,19,22,27,39,46H,5-8,11,13-18H2,1-2H3,(H,43,47)(H,40,41,42).
What are the key properties of N-[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]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-(methylamino)propanamide?
N-[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]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-(methylamino)propanamide has a molecular weight of 680.80 g/mol, XLogP of 4.63, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-(methylamino)propanamide is sourced from PubChem (CID 130444009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).