ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C18H22F3N3O4 — CID 167173513

IUPACethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C(F)(F)F)cnc2n1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H22F3N3O4/c1-5-27-15(25)13-9-11-8-12(18(19,20)21)10-23-14(11)24(13)7-6-22-16(26)28-17(2,3)4/h8-10H,5-7H2,1-4H3,(H,22,26)
InChIKeyCFCWEXHQZNCSTI-UHFFFAOYSA-N
MW401.39 g/mol
LogP3.76
Rot. Bonds5

About ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 167173513) has the molecular formula C18H22F3N3O4 and a molecular weight of 401.39 g/mol. Its IUPAC name is ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID167173513
Molecular FormulaC18H22F3N3O4
Molecular Weight401.39 g/mol
Exact Mass401.16
IUPAC Nameethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C(F)(F)F)cnc2n1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H22F3N3O4/c1-5-27-15(25)13-9-11-8-12(18(19,20)21)10-23-14(11)24(13)7-6-22-16(26)28-17(2,3)4/h8-10H,5-7H2,1-4H3,(H,22,26)
InChIKeyCFCWEXHQZNCSTI-UHFFFAOYSA-N
XLogP3.76
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 167173513) is ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1cc2cc(C(F)(F)F)cnc2n1CCNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is CFCWEXHQZNCSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O4/c1-5-27-15(25)13-9-11-8-12(18(19,20)21)10-23-14(11)24(13)7-6-22-16(26)28-17(2,3)4/h8-10H,5-7H2,1-4H3,(H,22,26).
What are the key properties of ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 401.39 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 167173513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).