tert-butyl 5-[3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydroindole-1-carboxylate

C31H35F3N8O5 — CID 155195760

IUPACtert-butyl 5-[3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(-c3cnc4c(=O)n(CC5(O)CCN(C(=O)CC(C(F)F)n6ccc(F)n6)CC5)cnn34)ccc21
InChIInChI=1S/C31H35F3N8O5/c1-30(2,3)47-29(45)40-10-6-20-14-19(4-5-21(20)40)23-16-35-27-28(44)39(18-36-42(23)27)17-31(46)8-12-38(13-9-31)25(43)15-22(26(33)34)41-11-7-24(32)37-41/h4-5,7,11,14,16,18,22,26,46H,6,8-10,12-13,15,17H2,1-3H3
InChIKeyAASJVPVQLZRCBU-UHFFFAOYSA-N
MW656.67 g/mol
LogP3.44
Rot. Bonds7

About tert-butyl 5-[3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydroindole-1-carboxylate

tert-butyl 5-[3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydroindole-1-carboxylate (PubChem CID 155195760) has the molecular formula C31H35F3N8O5 and a molecular weight of 656.67 g/mol. Its IUPAC name is tert-butyl 5-[3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydroindole-1-carboxylate
PubChem CID155195760
Molecular FormulaC31H35F3N8O5
Molecular Weight656.67 g/mol
Exact Mass656.27
IUPAC Nametert-butyl 5-[3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(-c3cnc4c(=O)n(CC5(O)CCN(C(=O)CC(C(F)F)n6ccc(F)n6)CC5)cnn34)ccc21
InChIInChI=1S/C31H35F3N8O5/c1-30(2,3)47-29(45)40-10-6-20-14-19(4-5-21(20)40)23-16-35-27-28(44)39(18-36-42(23)27)17-31(46)8-12-38(13-9-31)25(43)15-22(26(33)34)41-11-7-24(32)37-41/h4-5,7,11,14,16,18,22,26,46H,6,8-10,12-13,15,17H2,1-3H3
InChIKeyAASJVPVQLZRCBU-UHFFFAOYSA-N
XLogP3.44
TPSA140.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.67
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 5-[3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydroindole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 5-[3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydroindole-1-carboxylate (CID 155195760) is tert-butyl 5-[3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(-c3cnc4c(=O)n(CC5(O)CCN(C(=O)CC(C(F)F)n6ccc(F)n6)CC5)cnn34)ccc21.
What is the InChIKey of tert-butyl 5-[3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is AASJVPVQLZRCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N8O5/c1-30(2,3)47-29(45)40-10-6-20-14-19(4-5-21(20)40)23-16-35-27-28(44)39(18-36-42(23)27)17-31(46)8-12-38(13-9-31)25(43)15-22(26(33)34)41-11-7-24(32)37-41/h4-5,7,11,14,16,18,22,26,46H,6,8-10,12-13,15,17H2,1-3H3.
What are the key properties of tert-butyl 5-[3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydroindole-1-carboxylate?
tert-butyl 5-[3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 656.67 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 155195760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).