tert-butyl (2S,6S)-4-[3-[5-(difluoromethyl)-1,3,4-selenadiazol-2-yl]-2-(4-fluorophenyl)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,2-a]pyridin-8-yl]-2,6-dimethylpiperazine-1-carboxylate

C31H36F3N7O4SSe — CID 178144554

IUPACtert-butyl (2S,6S)-4-[3-[5-(difluoromethyl)-1,3,4-selenadiazol-2-yl]-2-(4-fluorophenyl)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,2-a]pyridin-8-yl]-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2cc(S(=O)(=O)NC3(C)CC3)cn3c(-c4nnc(C(F)F)[se]4)c(-c4ccc(F)cc4)nc23)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C31H36F3N7O4SSe/c1-17-14-39(15-18(2)41(17)29(42)45-30(3,4)5)22-13-21(46(43,44)38-31(6)11-12-31)16-40-24(27-36-37-28(47-27)25(33)34)23(35-26(22)40)19-7-9-20(32)10-8-19/h7-10,13,16-18,25,38H,11-12,14-15H2,1-6H3/t17-,18-/m0/s1
InChIKeySFJIJLYRLWAGRP-ROUUACIJSA-N
MW738.69 g/mol
LogP5.26
Rot. Bonds7

About tert-butyl (2S,6S)-4-[3-[5-(difluoromethyl)-1,3,4-selenadiazol-2-yl]-2-(4-fluorophenyl)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,2-a]pyridin-8-yl]-2,6-dimethylpiperazine-1-carboxylate

tert-butyl (2S,6S)-4-[3-[5-(difluoromethyl)-1,3,4-selenadiazol-2-yl]-2-(4-fluorophenyl)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,2-a]pyridin-8-yl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 178144554) has the molecular formula C31H36F3N7O4SSe and a molecular weight of 738.69 g/mol. Its IUPAC name is tert-butyl (2S,6S)-4-[3-[5-(difluoromethyl)-1,3,4-selenadiazol-2-yl]-2-(4-fluorophenyl)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,2-a]pyridin-8-yl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6S)-4-[3-[5-(difluoromethyl)-1,3,4-selenadiazol-2-yl]-2-(4-fluorophenyl)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,2-a]pyridin-8-yl]-2,6-dimethylpiperazine-1-carboxylate
PubChem CID178144554
Molecular FormulaC31H36F3N7O4SSe
Molecular Weight738.69 g/mol
Exact Mass739.17
IUPAC Nametert-butyl (2S,6S)-4-[3-[5-(difluoromethyl)-1,3,4-selenadiazol-2-yl]-2-(4-fluorophenyl)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,2-a]pyridin-8-yl]-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2cc(S(=O)(=O)NC3(C)CC3)cn3c(-c4nnc(C(F)F)[se]4)c(-c4ccc(F)cc4)nc23)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C31H36F3N7O4SSe/c1-17-14-39(15-18(2)41(17)29(42)45-30(3,4)5)22-13-21(46(43,44)38-31(6)11-12-31)16-40-24(27-36-37-28(47-27)25(33)34)23(35-26(22)40)19-7-9-20(32)10-8-19/h7-10,13,16-18,25,38H,11-12,14-15H2,1-6H3/t17-,18-/m0/s1
InChIKeySFJIJLYRLWAGRP-ROUUACIJSA-N
XLogP5.26
TPSA122.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.69
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl (2S,6S)-4-[3-[5-(difluoromethyl)-1,3,4-selenadiazol-2-yl]-2-(4-fluorophenyl)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,2-a]pyridin-8-yl]-2,6-dimethylpiperazine-1-carboxylate with MolForge

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Related Compounds

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US10479795, Example 512
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CID 67324470
tert-butyl (3R,4R)-4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate
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tert-butyl N-[1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate
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tert-butyl (3S,4S)-4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6S)-4-[3-[5-(difluoromethyl)-1,3,4-selenadiazol-2-yl]-2-(4-fluorophenyl)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,2-a]pyridin-8-yl]-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,6S)-4-[3-[5-(difluoromethyl)-1,3,4-selenadiazol-2-yl]-2-(4-fluorophenyl)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,2-a]pyridin-8-yl]-2,6-dimethylpiperazine-1-carboxylate (CID 178144554) is tert-butyl (2S,6S)-4-[3-[5-(difluoromethyl)-1,3,4-selenadiazol-2-yl]-2-(4-fluorophenyl)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,2-a]pyridin-8-yl]-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,6S)-4-[3-[5-(difluoromethyl)-1,3,4-selenadiazol-2-yl]-2-(4-fluorophenyl)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,2-a]pyridin-8-yl]-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,6S)-4-[3-[5-(difluoromethyl)-1,3,4-selenadiazol-2-yl]-2-(4-fluorophenyl)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,2-a]pyridin-8-yl]-2,6-dimethylpiperazine-1-carboxylate is C[C@H]1CN(c2cc(S(=O)(=O)NC3(C)CC3)cn3c(-c4nnc(C(F)F)[se]4)c(-c4ccc(F)cc4)nc23)C[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,6S)-4-[3-[5-(difluoromethyl)-1,3,4-selenadiazol-2-yl]-2-(4-fluorophenyl)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,2-a]pyridin-8-yl]-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is SFJIJLYRLWAGRP-ROUUACIJSA-N. The full InChI is InChI=1S/C31H36F3N7O4SSe/c1-17-14-39(15-18(2)41(17)29(42)45-30(3,4)5)22-13-21(46(43,44)38-31(6)11-12-31)16-40-24(27-36-37-28(47-27)25(33)34)23(35-26(22)40)19-7-9-20(32)10-8-19/h7-10,13,16-18,25,38H,11-12,14-15H2,1-6H3/t17-,18-/m0/s1.
What are the key properties of tert-butyl (2S,6S)-4-[3-[5-(difluoromethyl)-1,3,4-selenadiazol-2-yl]-2-(4-fluorophenyl)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,2-a]pyridin-8-yl]-2,6-dimethylpiperazine-1-carboxylate?
tert-butyl (2S,6S)-4-[3-[5-(difluoromethyl)-1,3,4-selenadiazol-2-yl]-2-(4-fluorophenyl)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,2-a]pyridin-8-yl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 738.69 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6S)-4-[3-[5-(difluoromethyl)-1,3,4-selenadiazol-2-yl]-2-(4-fluorophenyl)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,2-a]pyridin-8-yl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 178144554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).