methyl 5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate

C21H21F3N4O5S — CID 11670519

IUPACmethyl 5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c[nH]c2ncc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)c(OC(F)(F)F)c3)cc12
InChIInChI=1S/C21H21F3N4O5S/c1-27-5-7-28(8-6-27)34(30,31)18-4-3-13(10-17(18)33-21(22,23)24)14-9-15-16(20(29)32-2)12-26-19(15)25-11-14/h3-4,9-12H,5-8H2,1-2H3,(H,25,26)
InChIKeyRKPTVBINMGGGER-UHFFFAOYSA-N
MW498.48 g/mol
LogP2.85
Rot. Bonds5

About methyl 5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate

methyl 5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 11670519) has the molecular formula C21H21F3N4O5S and a molecular weight of 498.48 g/mol. Its IUPAC name is methyl 5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID11670519
Molecular FormulaC21H21F3N4O5S
Molecular Weight498.48 g/mol
Exact Mass498.12
IUPAC Namemethyl 5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c[nH]c2ncc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)c(OC(F)(F)F)c3)cc12
InChIInChI=1S/C21H21F3N4O5S/c1-27-5-7-28(8-6-27)34(30,31)18-4-3-13(10-17(18)33-21(22,23)24)14-9-15-16(20(29)32-2)12-26-19(15)25-11-14/h3-4,9-12H,5-8H2,1-2H3,(H,25,26)
InChIKeyRKPTVBINMGGGER-UHFFFAOYSA-N
XLogP2.85
TPSA104.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.48
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate (CID 11670519) is methyl 5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate is COC(=O)c1c[nH]c2ncc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)c(OC(F)(F)F)c3)cc12.
What is the InChIKey of methyl 5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is RKPTVBINMGGGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O5S/c1-27-5-7-28(8-6-27)34(30,31)18-4-3-13(10-17(18)33-21(22,23)24)14-9-15-16(20(29)32-2)12-26-19(15)25-11-14/h3-4,9-12H,5-8H2,1-2H3,(H,25,26).
What are the key properties of methyl 5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
methyl 5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 498.48 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 11670519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).