(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[[methylidene-oxo-[3-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]phenyl]methanone

C22H13ClF5N3O2S — CID 143384309

About (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[[methylidene-oxo-[3-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]phenyl]methanone

(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[[methylidene-oxo-[3-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]phenyl]methanone (PubChem CID 143384309) has the molecular formula C22H13ClF5N3O2S and a molecular weight of 513.88 g/mol. Its IUPAC name is (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[[methylidene-oxo-[3-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]phenyl]methanone.

Molecular Properties

• Compound Name: (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[[methylidene-oxo-[3-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]phenyl]methanone
• PubChem CID: 143384309
• Molecular Formula: C22H13ClF5N3O2S
• Molecular Weight: 513.88 g/mol
• Exact Mass: 513.03
• IUPAC Name: (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[[methylidene-oxo-[3-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]phenyl]methanone
• SMILES: C=S(=O)(Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C22H13ClF5N3O2S/c1-34(33,13-4-2-3-11(7-13)22(26,27)28)31-17-6-5-16(24)18(19(17)25)20(32)15-10-30-21-14(15)8-12(23)9-29-21/h2-10H,1H2,(H,29,30)(H,31,33)
• InChIKey: BKSLVWFWZCECFI-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.88
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[[methylidene-oxo-[3-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]phenyl]methanone?

The IUPAC name of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[[methylidene-oxo-[3-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]phenyl]methanone (CID 143384309) is (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[[methylidene-oxo-[3-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]phenyl]methanone.

What is the SMILES notation for (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[[methylidene-oxo-[3-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]phenyl]methanone?

The canonical SMILES for (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[[methylidene-oxo-[3-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]phenyl]methanone is C=S(=O)(Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F)c1cccc(C(F)(F)F)c1.

What is the InChIKey of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[[methylidene-oxo-[3-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]phenyl]methanone?

The InChIKey is BKSLVWFWZCECFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF5N3O2S/c1-34(33,13-4-2-3-11(7-13)22(26,27)28)31-17-6-5-16(24)18(19(17)25)20(32)15-10-30-21-14(15)8-12(23)9-29-21/h2-10H,1H2,(H,29,30)(H,31,33).

What are the key properties of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[[methylidene-oxo-[3-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]phenyl]methanone?

(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[[methylidene-oxo-[3-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]phenyl]methanone has a molecular weight of 513.88 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[[methylidene-oxo-[3-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]phenyl]methanone is sourced from PubChem (CID 143384309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).