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]-3,4-dihydroxybutyl]acetamide

C31H36F3N7O3S — CID 118886389

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]-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)(CO)Cn1c(C#N)cc2c(C)c(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21
InChIInChI=1S/C31H36F3N7O3S/c1-19-21(3-4-27-25(19)11-23(14-35)41(27)16-30(44,17-42)7-8-36-20(2)43)15-40-9-5-22(6-10-40)39-28-26-12-24(13-31(32,33)34)45-29(26)38-18-37-28/h3-4,11-12,18,22,42,44H,5-10,13,15-17H2,1-2H3,(H,36,43)(H,37,38,39)
InChIKeyKDZWGSUCESGNRR-UHFFFAOYSA-N
MW643.74 g/mol
LogP4.26
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]-3,4-dihydroxybutyl]acetamide

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]-3,4-dihydroxybutyl]acetamide (PubChem CID 118886389) has the molecular formula C31H36F3N7O3S and a molecular weight of 643.74 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]-3,4-dihydroxybutyl]acetamide.

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]-3,4-dihydroxybutyl]acetamide
PubChem CID118886389
Molecular FormulaC31H36F3N7O3S
Molecular Weight643.74 g/mol
Exact Mass643.26
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]-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)(CO)Cn1c(C#N)cc2c(C)c(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21
InChIInChI=1S/C31H36F3N7O3S/c1-19-21(3-4-27-25(19)11-23(14-35)41(27)16-30(44,17-42)7-8-36-20(2)43)15-40-9-5-22(6-10-40)39-28-26-12-24(13-31(32,33)34)45-29(26)38-18-37-28/h3-4,11-12,18,22,42,44H,5-10,13,15-17H2,1-2H3,(H,36,43)(H,37,38,39)
InChIKeyKDZWGSUCESGNRR-UHFFFAOYSA-N
XLogP4.26
TPSA139.33 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.74
LogP ≤ 54.26
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]-3,4-dihydroxybutyl]acetamide 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]-3,4-dihydroxybutyl]acetamide?
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]-3,4-dihydroxybutyl]acetamide (CID 118886389) 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]-3,4-dihydroxybutyl]acetamide.
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]-3,4-dihydroxybutyl]acetamide?
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]-3,4-dihydroxybutyl]acetamide is CC(=O)NCCC(O)(CO)Cn1c(C#N)cc2c(C)c(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21.
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]-3,4-dihydroxybutyl]acetamide?
The InChIKey is KDZWGSUCESGNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N7O3S/c1-19-21(3-4-27-25(19)11-23(14-35)41(27)16-30(44,17-42)7-8-36-20(2)43)15-40-9-5-22(6-10-40)39-28-26-12-24(13-31(32,33)34)45-29(26)38-18-37-28/h3-4,11-12,18,22,42,44H,5-10,13,15-17H2,1-2H3,(H,36,43)(H,37,38,39).
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]-3,4-dihydroxybutyl]acetamide?
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]-3,4-dihydroxybutyl]acetamide has a molecular weight of 643.74 g/mol, XLogP of 4.26, 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]-3,4-dihydroxybutyl]acetamide is sourced from PubChem (CID 118886389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).