4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-N-propan-2-ylsulfanylaniline

C23H22F2N3O2S+ — CID 135278805

IUPAC4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-N-propan-2-ylsulfanylaniline
SMILESCc1cc(-c2cc(NSC(C)C)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2[n+]1O
InChIInChI=1S/C23H21F2N3O2S/c1-13(2)31-27-16-5-7-21(30-22-6-4-15(24)11-20(22)25)19(12-16)18-10-14(3)28(29)23-17(18)8-9-26-23/h4-13,27,29H,1-3H3/p+1
InChIKeyZSVXBSLUQCKRSG-UHFFFAOYSA-O
MW442.51 g/mol
LogP6.21
Rot. Bonds6

About 4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-N-propan-2-ylsulfanylaniline

4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-N-propan-2-ylsulfanylaniline (PubChem CID 135278805) has the molecular formula C23H22F2N3O2S+ and a molecular weight of 442.51 g/mol. Its IUPAC name is 4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-N-propan-2-ylsulfanylaniline.

Molecular Properties

Compound Name4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-N-propan-2-ylsulfanylaniline
PubChem CID135278805
Molecular FormulaC23H22F2N3O2S+
Molecular Weight442.51 g/mol
Exact Mass442.14
IUPAC Name4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-N-propan-2-ylsulfanylaniline
SMILESCc1cc(-c2cc(NSC(C)C)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2[n+]1O
InChIInChI=1S/C23H21F2N3O2S/c1-13(2)31-27-16-5-7-21(30-22-6-4-15(24)11-20(22)25)19(12-16)18-10-14(3)28(29)23-17(18)8-9-26-23/h4-13,27,29H,1-3H3/p+1
InChIKeyZSVXBSLUQCKRSG-UHFFFAOYSA-O
XLogP6.21
TPSA61.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.51
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-N-(2,2,2-trifluoroethylsulfanyl)aniline
CID 135278586
7-[2-(2,4-difluorophenoxy)-5-(methylamino)phenyl]-5-methyl-1H-pyrrolo[3,2-c]pyridin-4-one
CID 134512417
N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]propanamide
CID 171637997
4-[2-(2,4-difluorophenoxy)-5-propan-2-ylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135226795
[4-[4-ethylsulfanyl-2-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)phenoxy]phenyl]methanol
CID 135278633
4-[2-(2,4-difluorophenoxy)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135226794
4-(2,4-difluorophenoxy)-N-ethylsulfanyl-3-methylaniline
CID 134516597
2-(4-chloro-2-fluorophenyl)-N-[4-(2,4-difluorophenoxy)-3-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]acetamide
CID 90418538
N-[4-(2,4-difluorophenoxy)-3-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]-2-(2-methoxyphenyl)acetamide
CID 90415904
5-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-1,3-dimethyl-4-[(Z)-3-methylpent-1-enyl]pyridin-2-one
CID 134512231
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-5-methylthieno[3,2-c]pyridin-4-one
CID 155572063
6-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-8-amine
CID 134516447

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-N-propan-2-ylsulfanylaniline?
The IUPAC name of 4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-N-propan-2-ylsulfanylaniline (CID 135278805) is 4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-N-propan-2-ylsulfanylaniline.
What is the SMILES notation for 4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-N-propan-2-ylsulfanylaniline?
The canonical SMILES for 4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-N-propan-2-ylsulfanylaniline is Cc1cc(-c2cc(NSC(C)C)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2[n+]1O.
What is the InChIKey of 4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-N-propan-2-ylsulfanylaniline?
The InChIKey is ZSVXBSLUQCKRSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21F2N3O2S/c1-13(2)31-27-16-5-7-21(30-22-6-4-15(24)11-20(22)25)19(12-16)18-10-14(3)28(29)23-17(18)8-9-26-23/h4-13,27,29H,1-3H3/p+1.
What are the key properties of 4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-N-propan-2-ylsulfanylaniline?
4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-N-propan-2-ylsulfanylaniline has a molecular weight of 442.51 g/mol, XLogP of 6.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-N-propan-2-ylsulfanylaniline is sourced from PubChem (CID 135278805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).