4-methyl-5-[[4-[[2-(2,2,2-trifluoroethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile

C23H22F3N7O — CID 134442882

IUPAC4-methyl-5-[[4-[[2-(2,2,2-trifluoroethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
SMILESCc1c(CN2CCC(Nc3ncnc4oc(CC(F)(F)F)nc34)CC2)ccc2[nH]c(C#N)cc12
InChIInChI=1S/C23H22F3N7O/c1-13-14(2-3-18-17(13)8-16(10-27)30-18)11-33-6-4-15(5-7-33)31-21-20-22(29-12-28-21)34-19(32-20)9-23(24,25)26/h2-3,8,12,15,30H,4-7,9,11H2,1H3,(H,28,29,31)
InChIKeyYVQNPFMYPDDLGU-UHFFFAOYSA-N
MW469.47 g/mol
LogP4.46
Rot. Bonds5

About 4-methyl-5-[[4-[[2-(2,2,2-trifluoroethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile

4-methyl-5-[[4-[[2-(2,2,2-trifluoroethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile (PubChem CID 134442882) has the molecular formula C23H22F3N7O and a molecular weight of 469.47 g/mol. Its IUPAC name is 4-methyl-5-[[4-[[2-(2,2,2-trifluoroethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile.

Molecular Properties

Compound Name4-methyl-5-[[4-[[2-(2,2,2-trifluoroethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
PubChem CID134442882
Molecular FormulaC23H22F3N7O
Molecular Weight469.47 g/mol
Exact Mass469.18
IUPAC Name4-methyl-5-[[4-[[2-(2,2,2-trifluoroethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
SMILESCc1c(CN2CCC(Nc3ncnc4oc(CC(F)(F)F)nc34)CC2)ccc2[nH]c(C#N)cc12
InChIInChI=1S/C23H22F3N7O/c1-13-14(2-3-18-17(13)8-16(10-27)30-18)11-33-6-4-15(5-7-33)31-21-20-22(29-12-28-21)34-19(32-20)9-23(24,25)26/h2-3,8,12,15,30H,4-7,9,11H2,1H3,(H,28,29,31)
InChIKeyYVQNPFMYPDDLGU-UHFFFAOYSA-N
XLogP4.46
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-methyl-5-[[4-[[2-(2,2,2-trifluoroethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile with MolForge

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Related Compounds

4-methyl-5-[[4-[[5-methyl-2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
CID 130440657
8-methyl-7-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]imidazo[1,2-a]pyridine-2-carbonitrile
CID 134433108
1-[2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 130440704
1-[(2S)-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 130440635
4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[2-[3-(trifluoromethyl)piperazin-1-yl]propyl]indole-2-carbonitrile
CID 130440682
4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-1H-indole-2-carbonitrile;hydrochloride
CID 175892790
5-methyl-6-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]imidazo[1,2-a]pyridine-2-carbonitrile
CID 134433106
2-[[4-[[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]amino]pyrimidin-5-yl]amino]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
CID 142493256
1-[2-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 130380817
1-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 130440637
1-[(2S)-2-(4-formylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 130440616
1-[2-(4-acetylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 130440455

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[[4-[[2-(2,2,2-trifluoroethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile?
The IUPAC name of 4-methyl-5-[[4-[[2-(2,2,2-trifluoroethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile (CID 134442882) is 4-methyl-5-[[4-[[2-(2,2,2-trifluoroethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile.
What is the SMILES notation for 4-methyl-5-[[4-[[2-(2,2,2-trifluoroethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile?
The canonical SMILES for 4-methyl-5-[[4-[[2-(2,2,2-trifluoroethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile is Cc1c(CN2CCC(Nc3ncnc4oc(CC(F)(F)F)nc34)CC2)ccc2[nH]c(C#N)cc12.
What is the InChIKey of 4-methyl-5-[[4-[[2-(2,2,2-trifluoroethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile?
The InChIKey is YVQNPFMYPDDLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7O/c1-13-14(2-3-18-17(13)8-16(10-27)30-18)11-33-6-4-15(5-7-33)31-21-20-22(29-12-28-21)34-19(32-20)9-23(24,25)26/h2-3,8,12,15,30H,4-7,9,11H2,1H3,(H,28,29,31).
What are the key properties of 4-methyl-5-[[4-[[2-(2,2,2-trifluoroethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile?
4-methyl-5-[[4-[[2-(2,2,2-trifluoroethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile has a molecular weight of 469.47 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[[4-[[2-(2,2,2-trifluoroethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile is sourced from PubChem (CID 134442882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).