methyl 5-[[1-(1H-indazol-7-yl)ethylamino]methyl]-1,2-dimethylpyrrole-3-carboxylate;2,2,2-trifluoroacetic acid

C20H23F3N4O4 — CID 167948740

IUPACmethyl 5-[[1-(1H-indazol-7-yl)ethylamino]methyl]-1,2-dimethylpyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cc(CNC(C)c2cccc3cn[nH]c23)n(C)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4O2.C2HF3O2/c1-11(15-7-5-6-13-9-20-21-17(13)15)19-10-14-8-16(18(23)24-4)12(2)22(14)3;3-2(4,5)1(6)7/h5-9,11,19H,10H2,1-4H3,(H,20,21);(H,6,7)
InChIKeyBIBLVUKDRHLCES-UHFFFAOYSA-N
MW440.42 g/mol
LogP3.48
Rot. Bonds5

About methyl 5-[[1-(1H-indazol-7-yl)ethylamino]methyl]-1,2-dimethylpyrrole-3-carboxylate;2,2,2-trifluoroacetic acid

methyl 5-[[1-(1H-indazol-7-yl)ethylamino]methyl]-1,2-dimethylpyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 167948740) has the molecular formula C20H23F3N4O4 and a molecular weight of 440.42 g/mol. Its IUPAC name is methyl 5-[[1-(1H-indazol-7-yl)ethylamino]methyl]-1,2-dimethylpyrrole-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 5-[[1-(1H-indazol-7-yl)ethylamino]methyl]-1,2-dimethylpyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID167948740
Molecular FormulaC20H23F3N4O4
Molecular Weight440.42 g/mol
Exact Mass440.17
IUPAC Namemethyl 5-[[1-(1H-indazol-7-yl)ethylamino]methyl]-1,2-dimethylpyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cc(CNC(C)c2cccc3cn[nH]c23)n(C)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4O2.C2HF3O2/c1-11(15-7-5-6-13-9-20-21-17(13)15)19-10-14-8-16(18(23)24-4)12(2)22(14)3;3-2(4,5)1(6)7/h5-9,11,19H,10H2,1-4H3,(H,20,21);(H,6,7)
InChIKeyBIBLVUKDRHLCES-UHFFFAOYSA-N
XLogP3.48
TPSA109.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(1H-indazol-7-yl)ethylamino]methyl]-1,2-dimethylpyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 5-[[1-(1H-indazol-7-yl)ethylamino]methyl]-1,2-dimethylpyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 167948740) is methyl 5-[[1-(1H-indazol-7-yl)ethylamino]methyl]-1,2-dimethylpyrrole-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 5-[[1-(1H-indazol-7-yl)ethylamino]methyl]-1,2-dimethylpyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 5-[[1-(1H-indazol-7-yl)ethylamino]methyl]-1,2-dimethylpyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)c1cc(CNC(C)c2cccc3cn[nH]c23)n(C)c1C.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 5-[[1-(1H-indazol-7-yl)ethylamino]methyl]-1,2-dimethylpyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is BIBLVUKDRHLCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2.C2HF3O2/c1-11(15-7-5-6-13-9-20-21-17(13)15)19-10-14-8-16(18(23)24-4)12(2)22(14)3;3-2(4,5)1(6)7/h5-9,11,19H,10H2,1-4H3,(H,20,21);(H,6,7).
What are the key properties of methyl 5-[[1-(1H-indazol-7-yl)ethylamino]methyl]-1,2-dimethylpyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
methyl 5-[[1-(1H-indazol-7-yl)ethylamino]methyl]-1,2-dimethylpyrrole-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 440.42 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-(1H-indazol-7-yl)ethylamino]methyl]-1,2-dimethylpyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167948740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).