tert-butyl N-[(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-methyl-1-bicyclo[1.1.1]pentanyl]-N-methylcarbamate

C37H44F3N7O2S — CID 130444126

IUPACtert-butyl N-[(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-methyl-1-bicyclo[1.1.1]pentanyl]-N-methylcarbamate
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC12CC(N(C)C(=O)OC(C)(C)C)(C1)[C@H]2C
InChIInChI=1S/C37H44F3N7O2S/c1-22-24(17-46-11-9-25(10-12-46)44-31-29-14-27(15-37(38,39)40)50-32(29)43-21-42-31)7-8-30-28(22)13-26(16-41)47(30)20-35-18-36(19-35,23(35)2)45(6)33(48)49-34(3,4)5/h7-8,13-14,21,23,25H,9-12,15,17-20H2,1-6H3,(H,42,43,44)/t23-,35?,36?/m0/s1
InChIKeyXWQWWDZCFXVHDC-GEJQHPAGSA-N
MW707.87 g/mol
LogP8.04
Rot. Bonds8

About tert-butyl N-[(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-methyl-1-bicyclo[1.1.1]pentanyl]-N-methylcarbamate

tert-butyl N-[(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-methyl-1-bicyclo[1.1.1]pentanyl]-N-methylcarbamate (PubChem CID 130444126) has the molecular formula C37H44F3N7O2S and a molecular weight of 707.87 g/mol. Its IUPAC name is tert-butyl N-[(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-methyl-1-bicyclo[1.1.1]pentanyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(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-methyl-1-bicyclo[1.1.1]pentanyl]-N-methylcarbamate
PubChem CID130444126
Molecular FormulaC37H44F3N7O2S
Molecular Weight707.87 g/mol
Exact Mass707.32
IUPAC Nametert-butyl N-[(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-methyl-1-bicyclo[1.1.1]pentanyl]-N-methylcarbamate
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC12CC(N(C)C(=O)OC(C)(C)C)(C1)[C@H]2C
InChIInChI=1S/C37H44F3N7O2S/c1-22-24(17-46-11-9-25(10-12-46)44-31-29-14-27(15-37(38,39)40)50-32(29)43-21-42-31)7-8-30-28(22)13-26(16-41)47(30)20-35-18-36(19-35,23(35)2)45(6)33(48)49-34(3,4)5/h7-8,13-14,21,23,25H,9-12,15,17-20H2,1-6H3,(H,42,43,44)/t23-,35?,36?/m0/s1
InChIKeyXWQWWDZCFXVHDC-GEJQHPAGSA-N
XLogP8.04
TPSA99.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.87
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(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-methyl-1-bicyclo[1.1.1]pentanyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(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-methyl-1-bicyclo[1.1.1]pentanyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(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-methyl-1-bicyclo[1.1.1]pentanyl]-N-methylcarbamate (CID 130444126) is tert-butyl N-[(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-methyl-1-bicyclo[1.1.1]pentanyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(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-methyl-1-bicyclo[1.1.1]pentanyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(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-methyl-1-bicyclo[1.1.1]pentanyl]-N-methylcarbamate is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC12CC(N(C)C(=O)OC(C)(C)C)(C1)[C@H]2C.
What is the InChIKey of tert-butyl N-[(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-methyl-1-bicyclo[1.1.1]pentanyl]-N-methylcarbamate?
The InChIKey is XWQWWDZCFXVHDC-GEJQHPAGSA-N. The full InChI is InChI=1S/C37H44F3N7O2S/c1-22-24(17-46-11-9-25(10-12-46)44-31-29-14-27(15-37(38,39)40)50-32(29)43-21-42-31)7-8-30-28(22)13-26(16-41)47(30)20-35-18-36(19-35,23(35)2)45(6)33(48)49-34(3,4)5/h7-8,13-14,21,23,25H,9-12,15,17-20H2,1-6H3,(H,42,43,44)/t23-,35?,36?/m0/s1.
What are the key properties of tert-butyl N-[(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-methyl-1-bicyclo[1.1.1]pentanyl]-N-methylcarbamate?
tert-butyl N-[(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-methyl-1-bicyclo[1.1.1]pentanyl]-N-methylcarbamate has a molecular weight of 707.87 g/mol, XLogP of 8.04, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(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-methyl-1-bicyclo[1.1.1]pentanyl]-N-methylcarbamate is sourced from PubChem (CID 130444126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).