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

C24H29ClF3N5O5S — CID 11621294

IUPACN-(3-methoxypropyl)-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride
SMILESCOCCCNC(=O)c1c[nH]c2ncc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)c(OC(F)(F)F)c3)cc12.Cl
InChIInChI=1S/C24H28F3N5O5S.ClH/c1-31-7-9-32(10-8-31)38(34,35)21-5-4-16(13-20(21)37-24(25,26)27)17-12-18-19(15-30-22(18)29-14-17)23(33)28-6-3-11-36-2;/h4-5,12-15H,3,6-11H2,1-2H3,(H,28,33)(H,29,30);1H
InChIKeyAXTDIAFHYUBGBD-UHFFFAOYSA-N
MW592.04 g/mol
LogP3.25
Rot. Bonds9

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

N-(3-methoxypropyl)-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride (PubChem CID 11621294) has the molecular formula C24H29ClF3N5O5S and a molecular weight of 592.04 g/mol. Its IUPAC name is N-(3-methoxypropyl)-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-methoxypropyl)-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride
PubChem CID11621294
Molecular FormulaC24H29ClF3N5O5S
Molecular Weight592.04 g/mol
Exact Mass591.15
IUPAC NameN-(3-methoxypropyl)-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride
SMILESCOCCCNC(=O)c1c[nH]c2ncc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)c(OC(F)(F)F)c3)cc12.Cl
InChIInChI=1S/C24H28F3N5O5S.ClH/c1-31-7-9-32(10-8-31)38(34,35)21-5-4-16(13-20(21)37-24(25,26)27)17-12-18-19(15-30-22(18)29-14-17)23(33)28-6-3-11-36-2;/h4-5,12-15H,3,6-11H2,1-2H3,(H,28,33)(H,29,30);1H
InChIKeyAXTDIAFHYUBGBD-UHFFFAOYSA-N
XLogP3.25
TPSA116.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.04
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride?
The IUPAC name of N-(3-methoxypropyl)-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride (CID 11621294) is N-(3-methoxypropyl)-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-(3-methoxypropyl)-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride?
The canonical SMILES for N-(3-methoxypropyl)-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride is COCCCNC(=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-(3-methoxypropyl)-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride?
The InChIKey is AXTDIAFHYUBGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O5S.ClH/c1-31-7-9-32(10-8-31)38(34,35)21-5-4-16(13-20(21)37-24(25,26)27)17-12-18-19(15-30-22(18)29-14-17)23(33)28-6-3-11-36-2;/h4-5,12-15H,3,6-11H2,1-2H3,(H,28,33)(H,29,30);1H.
What are the key properties of N-(3-methoxypropyl)-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride?
N-(3-methoxypropyl)-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride has a molecular weight of 592.04 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 11621294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).