tert-butyl-[[1-[6-chloro-1-(2,2-dimethylpropyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-2,2-difluoroethylidene]amino]-oxidosulfanium

C18H23ClF3N3OS — CID 175920986

IUPACtert-butyl-[[1-[6-chloro-1-(2,2-dimethylpropyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-2,2-difluoroethylidene]amino]-oxidosulfanium
SMILESCC(C)(C)Cn1cc(C(=N[S+]([O-])C(C)(C)C)C(F)F)c2cc(F)c(Cl)nc21
InChIInChI=1S/C18H23ClF3N3OS/c1-17(2,3)9-25-8-11(10-7-12(20)14(19)23-16(10)25)13(15(21)22)24-27(26)18(4,5)6/h7-8,15H,9H2,1-6H3
InChIKeyAFNRUZJOWVYUTO-UHFFFAOYSA-N
MW421.92 g/mol
LogP5.39
Rot. Bonds4

About tert-butyl-[[1-[6-chloro-1-(2,2-dimethylpropyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-2,2-difluoroethylidene]amino]-oxidosulfanium

tert-butyl-[[1-[6-chloro-1-(2,2-dimethylpropyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-2,2-difluoroethylidene]amino]-oxidosulfanium (PubChem CID 175920986) has the molecular formula C18H23ClF3N3OS and a molecular weight of 421.92 g/mol. Its IUPAC name is tert-butyl-[[1-[6-chloro-1-(2,2-dimethylpropyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-2,2-difluoroethylidene]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[1-[6-chloro-1-(2,2-dimethylpropyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-2,2-difluoroethylidene]amino]-oxidosulfanium
PubChem CID175920986
Molecular FormulaC18H23ClF3N3OS
Molecular Weight421.92 g/mol
Exact Mass421.12
IUPAC Nametert-butyl-[[1-[6-chloro-1-(2,2-dimethylpropyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-2,2-difluoroethylidene]amino]-oxidosulfanium
SMILESCC(C)(C)Cn1cc(C(=N[S+]([O-])C(C)(C)C)C(F)F)c2cc(F)c(Cl)nc21
InChIInChI=1S/C18H23ClF3N3OS/c1-17(2,3)9-25-8-11(10-7-12(20)14(19)23-16(10)25)13(15(21)22)24-27(26)18(4,5)6/h7-8,15H,9H2,1-6H3
InChIKeyAFNRUZJOWVYUTO-UHFFFAOYSA-N
XLogP5.39
TPSA53.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.92
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[[1-(6-chloro-1-cyclobutyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-2,2-difluoroethylidene]amino]-oxidosulfanium
CID 174059869
7-chloro-6-fluoro-1-[2-(1-methoxyethoxy)ethyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 139766013
1-[6-bromo-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethanone
CID 168956972
7-chloro-6-fluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 19939831
1-(3-amino-2,4,6-trifluorophenyl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 22441073
2-chloro-6-(chloromethyl)-5-(difluoromethyl)-3-fluoropyridine
CID 119019350
7-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 10546084
7-chloro-6-fluoro-4-oxo-1-(1-oxo-1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 169098410
ethyl 7-ethylsulfanyl-6-fluoro-1-(2-fluoroethyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 13135048
ethyl 1-(5-amino-2,3,4-trifluorophenyl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 54318442
7-chloro-6-fluoro-4-oxo-1-(1,3-thiazol-4-yl)-1,8-naphthyridine-3-carboxylic acid
CID 139649615
7-chloro-1-(3-chloro-1,2,4-thiadiazol-5-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 142434431

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[1-[6-chloro-1-(2,2-dimethylpropyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-2,2-difluoroethylidene]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[1-[6-chloro-1-(2,2-dimethylpropyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-2,2-difluoroethylidene]amino]-oxidosulfanium (CID 175920986) is tert-butyl-[[1-[6-chloro-1-(2,2-dimethylpropyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-2,2-difluoroethylidene]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[1-[6-chloro-1-(2,2-dimethylpropyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-2,2-difluoroethylidene]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[1-[6-chloro-1-(2,2-dimethylpropyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-2,2-difluoroethylidene]amino]-oxidosulfanium is CC(C)(C)Cn1cc(C(=N[S+]([O-])C(C)(C)C)C(F)F)c2cc(F)c(Cl)nc21.
What is the InChIKey of tert-butyl-[[1-[6-chloro-1-(2,2-dimethylpropyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-2,2-difluoroethylidene]amino]-oxidosulfanium?
The InChIKey is AFNRUZJOWVYUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClF3N3OS/c1-17(2,3)9-25-8-11(10-7-12(20)14(19)23-16(10)25)13(15(21)22)24-27(26)18(4,5)6/h7-8,15H,9H2,1-6H3.
What are the key properties of tert-butyl-[[1-[6-chloro-1-(2,2-dimethylpropyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-2,2-difluoroethylidene]amino]-oxidosulfanium?
tert-butyl-[[1-[6-chloro-1-(2,2-dimethylpropyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-2,2-difluoroethylidene]amino]-oxidosulfanium has a molecular weight of 421.92 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[1-[6-chloro-1-(2,2-dimethylpropyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-2,2-difluoroethylidene]amino]-oxidosulfanium is sourced from PubChem (CID 175920986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).