methyl 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate

C27H26F3N3O5 — CID 155194933

IUPACmethyl 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate
SMILESCCc1onc(C)c1-c1cnc2c(c1)c(-c1ccc(C(=O)OC)cc1OC(F)(F)F)cn2C1CCOCC1
InChIInChI=1S/C27H26F3N3O5/c1-4-22-24(15(2)32-38-22)17-11-20-21(14-33(25(20)31-13-17)18-7-9-36-10-8-18)19-6-5-16(26(34)35-3)12-23(19)37-27(28,29)30/h5-6,11-14,18H,4,7-10H2,1-3H3
InChIKeyCTRYSWHODUPTDJ-UHFFFAOYSA-N
MW529.52 g/mol
LogP6.27
Rot. Bonds6

About methyl 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate

methyl 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate (PubChem CID 155194933) has the molecular formula C27H26F3N3O5 and a molecular weight of 529.52 g/mol. Its IUPAC name is methyl 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate
PubChem CID155194933
Molecular FormulaC27H26F3N3O5
Molecular Weight529.52 g/mol
Exact Mass529.18
IUPAC Namemethyl 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate
SMILESCCc1onc(C)c1-c1cnc2c(c1)c(-c1ccc(C(=O)OC)cc1OC(F)(F)F)cn2C1CCOCC1
InChIInChI=1S/C27H26F3N3O5/c1-4-22-24(15(2)32-38-22)17-11-20-21(14-33(25(20)31-13-17)18-7-9-36-10-8-18)19-6-5-16(26(34)35-3)12-23(19)37-27(28,29)30/h5-6,11-14,18H,4,7-10H2,1-3H3
InChIKeyCTRYSWHODUPTDJ-UHFFFAOYSA-N
XLogP6.27
TPSA88.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate (CID 155194933) is methyl 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate is CCc1onc(C)c1-c1cnc2c(c1)c(-c1ccc(C(=O)OC)cc1OC(F)(F)F)cn2C1CCOCC1.
What is the InChIKey of methyl 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate?
The InChIKey is CTRYSWHODUPTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O5/c1-4-22-24(15(2)32-38-22)17-11-20-21(14-33(25(20)31-13-17)18-7-9-36-10-8-18)19-6-5-16(26(34)35-3)12-23(19)37-27(28,29)30/h5-6,11-14,18H,4,7-10H2,1-3H3.
What are the key properties of methyl 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate?
methyl 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate has a molecular weight of 529.52 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate is sourced from PubChem (CID 155194933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).