3-chloro-4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline

C17H9ClF4N4S2 — CID 134549650

IUPAC3-chloro-4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline
SMILESFc1cnc2[nH]ccc2c1-c1nc(-c2ccc(NSC(F)(F)F)cc2Cl)cs1
InChIInChI=1S/C17H9ClF4N4S2/c18-11-5-8(26-28-17(20,21)22)1-2-9(11)13-7-27-16(25-13)14-10-3-4-23-15(10)24-6-12(14)19/h1-7,26H,(H,23,24)
InChIKeyOAMLEAOVXFJBIF-UHFFFAOYSA-N
MW444.87 g/mol
LogP6.73
Rot. Bonds4

About 3-chloro-4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline

3-chloro-4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline (PubChem CID 134549650) has the molecular formula C17H9ClF4N4S2 and a molecular weight of 444.87 g/mol. Its IUPAC name is 3-chloro-4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound Name3-chloro-4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline
PubChem CID134549650
Molecular FormulaC17H9ClF4N4S2
Molecular Weight444.87 g/mol
Exact Mass443.99
IUPAC Name3-chloro-4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline
SMILESFc1cnc2[nH]ccc2c1-c1nc(-c2ccc(NSC(F)(F)F)cc2Cl)cs1
InChIInChI=1S/C17H9ClF4N4S2/c18-11-5-8(26-28-17(20,21)22)1-2-9(11)13-7-27-16(25-13)14-10-3-4-23-15(10)24-6-12(14)19/h1-7,26H,(H,23,24)
InChIKeyOAMLEAOVXFJBIF-UHFFFAOYSA-N
XLogP6.73
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.87
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(6-Chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridine
CID 155544933
2-methyl-4-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
CID 178296478
4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole
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4-[5-(3,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole
CID 178316539
2-(3-fluorophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
CID 54613609
3-[2-(5-fluoro-1H-indol-3-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 136040149
3-[2-(2-Chlorophenyl)-1,3-b]pyridine
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3-[2-(4-Fluorophenyl)-1,3-b]pyridine
CID 54613608
4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
CID 155806794
N-(3-chloropyridin-2-yl)-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-amine
CID 10430825
N,N-diethyl-4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-amine
CID 11574171
[4-Chloro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-thiazol-2-yl]-(4-fluoro-benzyl)-amine
CID 24954653

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline?
The IUPAC name of 3-chloro-4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline (CID 134549650) is 3-chloro-4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for 3-chloro-4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for 3-chloro-4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline is Fc1cnc2[nH]ccc2c1-c1nc(-c2ccc(NSC(F)(F)F)cc2Cl)cs1.
What is the InChIKey of 3-chloro-4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline?
The InChIKey is OAMLEAOVXFJBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF4N4S2/c18-11-5-8(26-28-17(20,21)22)1-2-9(11)13-7-27-16(25-13)14-10-3-4-23-15(10)24-6-12(14)19/h1-7,26H,(H,23,24).
What are the key properties of 3-chloro-4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline?
3-chloro-4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline has a molecular weight of 444.87 g/mol, XLogP of 6.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 134549650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).