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

C22H17F5N3O2S+ — CID 135278586

IUPAC4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-N-(2,2,2-trifluoroethylsulfanyl)aniline
SMILESCc1cc(-c2cc(NSCC(F)(F)F)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2[n+]1O
InChIInChI=1S/C22H16F5N3O2S/c1-12-8-16(15-6-7-28-21(15)30(12)31)17-10-14(29-33-11-22(25,26)27)3-5-19(17)32-20-4-2-13(23)9-18(20)24/h2-10,29,31H,11H2,1H3/p+1
InChIKeyCALRMBAFGYKPMG-UHFFFAOYSA-O
MW482.45 g/mol
LogP6.36
Rot. Bonds6

About 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

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 (PubChem CID 135278586) has the molecular formula C22H17F5N3O2S+ and a molecular weight of 482.45 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-(2,2,2-trifluoroethylsulfanyl)aniline.

Molecular Properties

Compound Name4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-N-(2,2,2-trifluoroethylsulfanyl)aniline
PubChem CID135278586
Molecular FormulaC22H17F5N3O2S+
Molecular Weight482.45 g/mol
Exact Mass482.10
IUPAC Name4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-N-(2,2,2-trifluoroethylsulfanyl)aniline
SMILESCc1cc(-c2cc(NSCC(F)(F)F)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2[n+]1O
InChIInChI=1S/C22H16F5N3O2S/c1-12-8-16(15-6-7-28-21(15)30(12)31)17-10-14(29-33-11-22(25,26)27)3-5-19(17)32-20-4-2-13(23)9-18(20)24/h2-10,29,31H,11H2,1H3/p+1
InChIKeyCALRMBAFGYKPMG-UHFFFAOYSA-O
XLogP6.36
TPSA61.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.45
LogP ≤ 56.36
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-propan-2-ylsulfanylaniline
CID 135278805
4-(2,4-difluorophenoxy)-N-ethylsulfanyl-3-methylaniline
CID 134516597
[4-[4-ethylsulfanyl-2-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)phenoxy]phenyl]methanol
CID 135278633
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
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-5-methylthieno[3,2-c]pyridin-4-one
CID 155572063
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-5-methyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[3,2-c]pyridin-4-one
CID 134512360
N-[4-(2,4-difluorophenoxy)-3-[2-methyl-6-oxo-5-(2,2,2-trifluoroethoxy)-1H-pyridin-3-yl]phenyl]ethanesulfonamide
CID 118024919
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
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-(2,2,2-trifluoroethylsulfanyl)aniline?
The IUPAC name of 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) is 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.
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-(2,2,2-trifluoroethylsulfanyl)aniline?
The canonical SMILES for 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 is Cc1cc(-c2cc(NSCC(F)(F)F)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-(2,2,2-trifluoroethylsulfanyl)aniline?
The InChIKey is CALRMBAFGYKPMG-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H16F5N3O2S/c1-12-8-16(15-6-7-28-21(15)30(12)31)17-10-14(29-33-11-22(25,26)27)3-5-19(17)32-20-4-2-13(23)9-18(20)24/h2-10,29,31H,11H2,1H3/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-(2,2,2-trifluoroethylsulfanyl)aniline?
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 has a molecular weight of 482.45 g/mol, XLogP of 6.36, 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-(2,2,2-trifluoroethylsulfanyl)aniline is sourced from PubChem (CID 135278586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).