tert-butyl 4,6-dichloro-5-[[1-cyclohexa-2,4-dien-1-ylsulfanyl-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]pyridine-3-carboxylate

C26H24Cl2F3N3O3S — CID 146494419

About tert-butyl 4,6-dichloro-5-[[1-cyclohexa-2,4-dien-1-ylsulfanyl-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]pyridine-3-carboxylate

tert-butyl 4,6-dichloro-5-[[1-cyclohexa-2,4-dien-1-ylsulfanyl-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]pyridine-3-carboxylate (PubChem CID 146494419) has the molecular formula C26H24Cl2F3N3O3S and a molecular weight of 586.46 g/mol. Its IUPAC name is tert-butyl 4,6-dichloro-5-[[1-cyclohexa-2,4-dien-1-ylsulfanyl-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4,6-dichloro-5-[[1-cyclohexa-2,4-dien-1-ylsulfanyl-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]pyridine-3-carboxylate
• PubChem CID: 146494419
• Molecular Formula: C26H24Cl2F3N3O3S
• Molecular Weight: 586.46 g/mol
• Exact Mass: 585.09
• IUPAC Name: tert-butyl 4,6-dichloro-5-[[1-cyclohexa-2,4-dien-1-ylsulfanyl-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]pyridine-3-carboxylate
• SMILES: Cc1cc(C(F)(F)F)nc2c1cc(C(O)c1c(Cl)ncc(C(=O)OC(C)(C)C)c1Cl)n2SC1C=CC=CC1
• InChI: InChI=1S/C26H24Cl2F3N3O3S/c1-13-10-18(26(29,30)31)33-23-15(13)11-17(34(23)38-14-8-6-5-7-9-14)21(35)19-20(27)16(12-32-22(19)28)24(36)37-25(2,3)4/h5-8,10-12,14,21,35H,9H2,1-4H3
• InChIKey: WGFYUZSNZACURJ-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.46
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,6-dichloro-5-[[1-cyclohexa-2,4-dien-1-ylsulfanyl-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]pyridine-3-carboxylate?

The IUPAC name of tert-butyl 4,6-dichloro-5-[[1-cyclohexa-2,4-dien-1-ylsulfanyl-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]pyridine-3-carboxylate (CID 146494419) is tert-butyl 4,6-dichloro-5-[[1-cyclohexa-2,4-dien-1-ylsulfanyl-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]pyridine-3-carboxylate.

What is the SMILES notation for tert-butyl 4,6-dichloro-5-[[1-cyclohexa-2,4-dien-1-ylsulfanyl-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]pyridine-3-carboxylate?

The canonical SMILES for tert-butyl 4,6-dichloro-5-[[1-cyclohexa-2,4-dien-1-ylsulfanyl-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]pyridine-3-carboxylate is Cc1cc(C(F)(F)F)nc2c1cc(C(O)c1c(Cl)ncc(C(=O)OC(C)(C)C)c1Cl)n2SC1C=CC=CC1.

What is the InChIKey of tert-butyl 4,6-dichloro-5-[[1-cyclohexa-2,4-dien-1-ylsulfanyl-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]pyridine-3-carboxylate?

The InChIKey is WGFYUZSNZACURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2F3N3O3S/c1-13-10-18(26(29,30)31)33-23-15(13)11-17(34(23)38-14-8-6-5-7-9-14)21(35)19-20(27)16(12-32-22(19)28)24(36)37-25(2,3)4/h5-8,10-12,14,21,35H,9H2,1-4H3.

What are the key properties of tert-butyl 4,6-dichloro-5-[[1-cyclohexa-2,4-dien-1-ylsulfanyl-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]pyridine-3-carboxylate?

tert-butyl 4,6-dichloro-5-[[1-cyclohexa-2,4-dien-1-ylsulfanyl-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]pyridine-3-carboxylate has a molecular weight of 586.46 g/mol, XLogP of 7.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4,6-dichloro-5-[[1-cyclohexa-2,4-dien-1-ylsulfanyl-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]pyridine-3-carboxylate is sourced from PubChem (CID 146494419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).