[6-(benzhydrylideneamino)-3-(2,4-dimethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite

C27H21FN4O2S — CID 163251900

IUPAC[6-(benzhydrylideneamino)-3-(2,4-dimethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
SMILESCOc1ccnc(OC)c1-c1cn(SF)c2nc(N=C(c3ccccc3)c3ccccc3)ccc12
InChIInChI=1S/C27H21FN4O2S/c1-33-22-15-16-29-27(34-2)24(22)21-17-32(35-28)26-20(21)13-14-23(31-26)30-25(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-17H,1-2H3
InChIKeyXXPIWDYTNJRQJO-UHFFFAOYSA-N
MW484.56 g/mol
LogP6.67
Rot. Bonds7

About [6-(benzhydrylideneamino)-3-(2,4-dimethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite

[6-(benzhydrylideneamino)-3-(2,4-dimethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite (PubChem CID 163251900) has the molecular formula C27H21FN4O2S and a molecular weight of 484.56 g/mol. Its IUPAC name is [6-(benzhydrylideneamino)-3-(2,4-dimethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite.

Molecular Properties

Compound Name[6-(benzhydrylideneamino)-3-(2,4-dimethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
PubChem CID163251900
Molecular FormulaC27H21FN4O2S
Molecular Weight484.56 g/mol
Exact Mass484.14
IUPAC Name[6-(benzhydrylideneamino)-3-(2,4-dimethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
SMILESCOc1ccnc(OC)c1-c1cn(SF)c2nc(N=C(c3ccccc3)c3ccccc3)ccc12
InChIInChI=1S/C27H21FN4O2S/c1-33-22-15-16-29-27(34-2)24(22)21-17-32(35-28)26-20(21)13-14-23(31-26)30-25(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-17H,1-2H3
InChIKeyXXPIWDYTNJRQJO-UHFFFAOYSA-N
XLogP6.67
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[6-amino-3-(4,6-dimethoxypyrimidin-5-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
CID 163250878
[6-chloro-3-(5-fluoro-2,4-dimethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
CID 163251086
[3-(4-cyclobutyloxy-2-methoxy-3-pyridinyl)-6-formamidopyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite;cyclopropylmethanol
CID 163251994
[3-(2,6-dimethoxyphenyl)-6-[(2-fluorocyclopropanecarbonyl)amino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite;methanol;molecular hydrogen
CID 163250781
[3-(2,6-dimethoxyphenyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methylcarbamoylamino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
CID 163251287
methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanylpyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate
CID 164543097
tert-butyl 3-[[[3-(2,6-dimethoxyphenyl)-1-fluorosulfanylpyrrolo[2,3-b]pyridin-6-yl]carbamoylamino]methyl]-3-fluoroazetidine-1-carboxylate
CID 163251501
[6-chloro-3-(2-cyclopropyloxy-6-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
CID 163251012
[[6-(benzhydrylideneamino)-3-(5-fluoro-2-methoxybenzenecarboximidoyl)-2-pyridinyl]amino] thiohypofluorite
CID 163252007
1-(3,5-dimethylimidazol-4-yl)-N-(2-methoxyphenyl)-1-phenylmethanimine
CID 90462536
N-(5-fluoro-6-methoxy-2-methyl-3-pyridinyl)-1,1-diphenylmethanimine
CID 155435961
7,8-dimethoxy-1-phenylisoquinoline
CID 134913622

Frequently Asked Questions

What is the IUPAC name of [6-(benzhydrylideneamino)-3-(2,4-dimethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite?
The IUPAC name of [6-(benzhydrylideneamino)-3-(2,4-dimethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite (CID 163251900) is [6-(benzhydrylideneamino)-3-(2,4-dimethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite.
What is the SMILES notation for [6-(benzhydrylideneamino)-3-(2,4-dimethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite?
The canonical SMILES for [6-(benzhydrylideneamino)-3-(2,4-dimethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite is COc1ccnc(OC)c1-c1cn(SF)c2nc(N=C(c3ccccc3)c3ccccc3)ccc12.
What is the InChIKey of [6-(benzhydrylideneamino)-3-(2,4-dimethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite?
The InChIKey is XXPIWDYTNJRQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O2S/c1-33-22-15-16-29-27(34-2)24(22)21-17-32(35-28)26-20(21)13-14-23(31-26)30-25(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-17H,1-2H3.
What are the key properties of [6-(benzhydrylideneamino)-3-(2,4-dimethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite?
[6-(benzhydrylideneamino)-3-(2,4-dimethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite has a molecular weight of 484.56 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(benzhydrylideneamino)-3-(2,4-dimethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite is sourced from PubChem (CID 163251900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).