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

C19H24F3N3O4 — CID 166139026

IUPACethyl 1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C(F)(F)F)cnc2n1[C@H](C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C19H24F3N3O4/c1-6-28-16(26)14-8-12-7-13(19(20,21)22)10-23-15(12)25(14)11(2)9-24-17(27)29-18(3,4)5/h7-8,10-11H,6,9H2,1-5H3,(H,24,27)/t11-/m1/s1
InChIKeyCECNNENJPNNTQP-LLVKDONJSA-N
MW415.41 g/mol
LogP4.32
Rot. Bonds5

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

ethyl 1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 166139026) has the molecular formula C19H24F3N3O4 and a molecular weight of 415.41 g/mol. Its IUPAC name is ethyl 1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID166139026
Molecular FormulaC19H24F3N3O4
Molecular Weight415.41 g/mol
Exact Mass415.17
IUPAC Nameethyl 1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C(F)(F)F)cnc2n1[C@H](C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C19H24F3N3O4/c1-6-28-16(26)14-8-12-7-13(19(20,21)22)10-23-15(12)25(14)11(2)9-24-17(27)29-18(3,4)5/h7-8,10-11H,6,9H2,1-5H3,(H,24,27)/t11-/m1/s1
InChIKeyCECNNENJPNNTQP-LLVKDONJSA-N
XLogP4.32
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 166139026) is ethyl 1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1cc2cc(C(F)(F)F)cnc2n1[C@H](C)CNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is CECNNENJPNNTQP-LLVKDONJSA-N. The full InChI is InChI=1S/C19H24F3N3O4/c1-6-28-16(26)14-8-12-7-13(19(20,21)22)10-23-15(12)25(14)11(2)9-24-17(27)29-18(3,4)5/h7-8,10-11H,6,9H2,1-5H3,(H,24,27)/t11-/m1/s1.
What are the key properties of ethyl 1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
ethyl 1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 415.41 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 166139026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).