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

C21H23ClF3N5O4S — CID 11642292

IUPACN-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride
SMILESCNC(=O)c1c[nH]c2ncc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)c(OC(F)(F)F)c3)cc12.Cl
InChIInChI=1S/C21H22F3N5O4S.ClH/c1-25-20(30)16-12-27-19-15(16)9-14(11-26-19)13-3-4-18(17(10-13)33-21(22,23)24)34(31,32)29-7-5-28(2)6-8-29;/h3-4,9-12H,5-8H2,1-2H3,(H,25,30)(H,26,27);1H
InChIKeyLBKRARXZMZIRGK-UHFFFAOYSA-N
MW533.96 g/mol
LogP2.85
Rot. Bonds5

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

N-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride (PubChem CID 11642292) has the molecular formula C21H23ClF3N5O4S and a molecular weight of 533.96 g/mol. Its IUPAC name is N-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride
PubChem CID11642292
Molecular FormulaC21H23ClF3N5O4S
Molecular Weight533.96 g/mol
Exact Mass533.11
IUPAC NameN-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride
SMILESCNC(=O)c1c[nH]c2ncc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)c(OC(F)(F)F)c3)cc12.Cl
InChIInChI=1S/C21H22F3N5O4S.ClH/c1-25-20(30)16-12-27-19-15(16)9-14(11-26-19)13-3-4-18(17(10-13)33-21(22,23)24)34(31,32)29-7-5-28(2)6-8-29;/h3-4,9-12H,5-8H2,1-2H3,(H,25,30)(H,26,27);1H
InChIKeyLBKRARXZMZIRGK-UHFFFAOYSA-N
XLogP2.85
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.96
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride?
The IUPAC name of N-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride (CID 11642292) is N-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride?
The canonical SMILES for N-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride is CNC(=O)c1c[nH]c2ncc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)c(OC(F)(F)F)c3)cc12.Cl.
What is the InChIKey of N-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride?
The InChIKey is LBKRARXZMZIRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O4S.ClH/c1-25-20(30)16-12-27-19-15(16)9-14(11-26-19)13-3-4-18(17(10-13)33-21(22,23)24)34(31,32)29-7-5-28(2)6-8-29;/h3-4,9-12H,5-8H2,1-2H3,(H,25,30)(H,26,27);1H.
What are the key properties of N-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride?
N-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride has a molecular weight of 533.96 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 11642292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).