tert-butyl N-[5-[3-[[1-[3-(3-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate

C33H39ClF2N8O5 — CID 155205661

IUPACtert-butyl N-[5-[3-[[1-[3-(3-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1Cc2ccc(-c3cnc4c(=O)n(CC5(O)CCN(C(=O)CC(C(F)F)n6ccc(Cl)n6)CC5)cnn34)cc2C1
InChIInChI=1S/C33H39ClF2N8O5/c1-32(2,3)49-31(47)40(4)23-14-20-5-6-21(13-22(20)15-23)25-17-37-29-30(46)42(19-38-44(25)29)18-33(48)8-11-41(12-9-33)27(45)16-24(28(35)36)43-10-7-26(34)39-43/h5-7,10,13,17,19,23-24,28,48H,8-9,11-12,14-16,18H2,1-4H3
InChIKeyRKUCHDCXFXEABY-UHFFFAOYSA-N
MW701.18 g/mol
LogP3.99
Rot. Bonds8

About tert-butyl N-[5-[3-[[1-[3-(3-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate

tert-butyl N-[5-[3-[[1-[3-(3-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate (PubChem CID 155205661) has the molecular formula C33H39ClF2N8O5 and a molecular weight of 701.18 g/mol. Its IUPAC name is tert-butyl N-[5-[3-[[1-[3-(3-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[3-[[1-[3-(3-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate
PubChem CID155205661
Molecular FormulaC33H39ClF2N8O5
Molecular Weight701.18 g/mol
Exact Mass700.27
IUPAC Nametert-butyl N-[5-[3-[[1-[3-(3-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1Cc2ccc(-c3cnc4c(=O)n(CC5(O)CCN(C(=O)CC(C(F)F)n6ccc(Cl)n6)CC5)cnn34)cc2C1
InChIInChI=1S/C33H39ClF2N8O5/c1-32(2,3)49-31(47)40(4)23-14-20-5-6-21(13-22(20)15-23)25-17-37-29-30(46)42(19-38-44(25)29)18-33(48)8-11-41(12-9-33)27(45)16-24(28(35)36)43-10-7-26(34)39-43/h5-7,10,13,17,19,23-24,28,48H,8-9,11-12,14-16,18H2,1-4H3
InChIKeyRKUCHDCXFXEABY-UHFFFAOYSA-N
XLogP3.99
TPSA140.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.18
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[5-[3-[[1-[3-(3-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[3-[[1-[3-(3-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-[3-[[1-[3-(3-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate (CID 155205661) is tert-butyl N-[5-[3-[[1-[3-(3-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-[3-[[1-[3-(3-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-[3-[[1-[3-(3-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1Cc2ccc(-c3cnc4c(=O)n(CC5(O)CCN(C(=O)CC(C(F)F)n6ccc(Cl)n6)CC5)cnn34)cc2C1.
What is the InChIKey of tert-butyl N-[5-[3-[[1-[3-(3-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate?
The InChIKey is RKUCHDCXFXEABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClF2N8O5/c1-32(2,3)49-31(47)40(4)23-14-20-5-6-21(13-22(20)15-23)25-17-37-29-30(46)42(19-38-44(25)29)18-33(48)8-11-41(12-9-33)27(45)16-24(28(35)36)43-10-7-26(34)39-43/h5-7,10,13,17,19,23-24,28,48H,8-9,11-12,14-16,18H2,1-4H3.
What are the key properties of tert-butyl N-[5-[3-[[1-[3-(3-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate?
tert-butyl N-[5-[3-[[1-[3-(3-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate has a molecular weight of 701.18 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[3-[[1-[3-(3-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate is sourced from PubChem (CID 155205661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).