tert-butyl 4-[[1-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate

C34H32F3N5O5 — CID 142428821

IUPACtert-butyl 4-[[1-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate
SMILESCc1nc2ncc(N(C)C(=O)c3cccc(-n4nc(C(F)(F)F)c5c4C(Oc4ccc(C(=O)OC(C)(C)C)cc4)CCC5)c3)cc2o1
InChIInChI=1S/C34H32F3N5O5/c1-19-39-30-27(45-19)17-23(18-38-30)41(5)31(43)21-8-6-9-22(16-21)42-28-25(29(40-42)34(35,36)37)10-7-11-26(28)46-24-14-12-20(13-15-24)32(44)47-33(2,3)4/h6,8-9,12-18,26H,7,10-11H2,1-5H3
InChIKeyXWHQMLOXPYDTEW-UHFFFAOYSA-N
MW647.65 g/mol
LogP7.42
Rot. Bonds6

About tert-butyl 4-[[1-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate

tert-butyl 4-[[1-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate (PubChem CID 142428821) has the molecular formula C34H32F3N5O5 and a molecular weight of 647.65 g/mol. Its IUPAC name is tert-butyl 4-[[1-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate
PubChem CID142428821
Molecular FormulaC34H32F3N5O5
Molecular Weight647.65 g/mol
Exact Mass647.24
IUPAC Nametert-butyl 4-[[1-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate
SMILESCc1nc2ncc(N(C)C(=O)c3cccc(-n4nc(C(F)(F)F)c5c4C(Oc4ccc(C(=O)OC(C)(C)C)cc4)CCC5)c3)cc2o1
InChIInChI=1S/C34H32F3N5O5/c1-19-39-30-27(45-19)17-23(18-38-30)41(5)31(43)21-8-6-9-22(16-21)42-28-25(29(40-42)34(35,36)37)10-7-11-26(28)46-24-14-12-20(13-15-24)32(44)47-33(2,3)4/h6,8-9,12-18,26H,7,10-11H2,1-5H3
InChIKeyXWHQMLOXPYDTEW-UHFFFAOYSA-N
XLogP7.42
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.65
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[1-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate?
The IUPAC name of tert-butyl 4-[[1-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate (CID 142428821) is tert-butyl 4-[[1-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate.
What is the SMILES notation for tert-butyl 4-[[1-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate?
The canonical SMILES for tert-butyl 4-[[1-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate is Cc1nc2ncc(N(C)C(=O)c3cccc(-n4nc(C(F)(F)F)c5c4C(Oc4ccc(C(=O)OC(C)(C)C)cc4)CCC5)c3)cc2o1.
What is the InChIKey of tert-butyl 4-[[1-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate?
The InChIKey is XWHQMLOXPYDTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N5O5/c1-19-39-30-27(45-19)17-23(18-38-30)41(5)31(43)21-8-6-9-22(16-21)42-28-25(29(40-42)34(35,36)37)10-7-11-26(28)46-24-14-12-20(13-15-24)32(44)47-33(2,3)4/h6,8-9,12-18,26H,7,10-11H2,1-5H3.
What are the key properties of tert-butyl 4-[[1-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate?
tert-butyl 4-[[1-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate has a molecular weight of 647.65 g/mol, XLogP of 7.42, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate is sourced from PubChem (CID 142428821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).