tert-butyl N-[3-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C37H35F3N6O5 — CID 46837267

IUPACtert-butyl N-[3-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cccn12
InChIInChI=1S/C37H35F3N6O5/c1-23-10-11-25(32(47)43-27-18-26(37(38,39)40)19-29(20-27)44-16-14-41-22-44)17-24(23)12-13-28-21-42-31-30(9-8-15-45(28)31)46(33(48)50-35(2,3)4)34(49)51-36(5,6)7/h8-11,14-22H,1-7H3,(H,43,47)
InChIKeyCUIYMRPFFBCQNB-UHFFFAOYSA-N
MW700.72 g/mol
LogP8.18
Rot. Bonds4

About tert-butyl N-[3-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[3-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 46837267) has the molecular formula C37H35F3N6O5 and a molecular weight of 700.72 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID46837267
Molecular FormulaC37H35F3N6O5
Molecular Weight700.72 g/mol
Exact Mass700.26
IUPAC Nametert-butyl N-[3-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cccn12
InChIInChI=1S/C37H35F3N6O5/c1-23-10-11-25(32(47)43-27-18-26(37(38,39)40)19-29(20-27)44-16-14-41-22-44)17-24(23)12-13-28-21-42-31-30(9-8-15-45(28)31)46(33(48)50-35(2,3)4)34(49)51-36(5,6)7/h8-11,14-22H,1-7H3,(H,43,47)
InChIKeyCUIYMRPFFBCQNB-UHFFFAOYSA-N
XLogP8.18
TPSA120.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.72
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 46837267) is tert-butyl N-[3-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cccn12.
What is the InChIKey of tert-butyl N-[3-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is CUIYMRPFFBCQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F3N6O5/c1-23-10-11-25(32(47)43-27-18-26(37(38,39)40)19-29(20-27)44-16-14-41-22-44)17-24(23)12-13-28-21-42-31-30(9-8-15-45(28)31)46(33(48)50-35(2,3)4)34(49)51-36(5,6)7/h8-11,14-22H,1-7H3,(H,43,47).
What are the key properties of tert-butyl N-[3-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[3-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 700.72 g/mol, XLogP of 8.18, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 46837267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).