methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]pyridine-2-carboxylate

C18H22F3N3O5 — CID 171559998

IUPACmethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2c(OCC(F)(F)F)nccc2n1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H22F3N3O5/c1-17(2,3)29-16(26)23-7-8-24-12-5-6-22-14(28-10-18(19,20)21)11(12)9-13(24)15(25)27-4/h5-6,9H,7-8,10H2,1-4H3,(H,23,26)
InChIKeyKVORMTUVBMLEBR-UHFFFAOYSA-N
MW417.38 g/mol
LogP3.29
Rot. Bonds6

About methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]pyridine-2-carboxylate

methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]pyridine-2-carboxylate (PubChem CID 171559998) has the molecular formula C18H22F3N3O5 and a molecular weight of 417.38 g/mol. Its IUPAC name is methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]pyridine-2-carboxylate
PubChem CID171559998
Molecular FormulaC18H22F3N3O5
Molecular Weight417.38 g/mol
Exact Mass417.15
IUPAC Namemethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2c(OCC(F)(F)F)nccc2n1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H22F3N3O5/c1-17(2,3)29-16(26)23-7-8-24-12-5-6-22-14(28-10-18(19,20)21)11(12)9-13(24)15(25)27-4/h5-6,9H,7-8,10H2,1-4H3,(H,23,26)
InChIKeyKVORMTUVBMLEBR-UHFFFAOYSA-N
XLogP3.29
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]pyridine-2-carboxylate?
The IUPAC name of methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]pyridine-2-carboxylate (CID 171559998) is methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]pyridine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]pyridine-2-carboxylate?
The canonical SMILES for methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]pyridine-2-carboxylate is COC(=O)c1cc2c(OCC(F)(F)F)nccc2n1CCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]pyridine-2-carboxylate?
The InChIKey is KVORMTUVBMLEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O5/c1-17(2,3)29-16(26)23-7-8-24-12-5-6-22-14(28-10-18(19,20)21)11(12)9-13(24)15(25)27-4/h5-6,9H,7-8,10H2,1-4H3,(H,23,26).
What are the key properties of methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]pyridine-2-carboxylate?
methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]pyridine-2-carboxylate has a molecular weight of 417.38 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]pyridine-2-carboxylate is sourced from PubChem (CID 171559998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).