difluoro-(furan-2-yl)-[4-methyl-3-(1H-pyrrol-2-yl)-2-pyridinyl]-pyridin-2-yl-(trimethoxymethyl)-λ6-sulfane

C23H25F2N3O4S — CID 141155837

IUPACdifluoro-(furan-2-yl)-[4-methyl-3-(1H-pyrrol-2-yl)-2-pyridinyl]-pyridin-2-yl-(trimethoxymethyl)-λ6-sulfane
SMILESCOC(OC)(OC)S(F)(F)(c1ccccn1)(c1ccco1)c1nccc(C)c1-c1ccc[nH]1
InChIInChI=1S/C23H25F2N3O4S/c1-17-12-15-28-22(21(17)18-9-7-14-26-18)33(24,25,20-11-8-16-32-20,19-10-5-6-13-27-19)23(29-2,30-3)31-4/h5-16,26H,1-4H3
InChIKeyHKJKIGPJUBDXCX-UHFFFAOYSA-N
MW477.53 g/mol
LogP6.05
Rot. Bonds8

About difluoro-(furan-2-yl)-[4-methyl-3-(1H-pyrrol-2-yl)-2-pyridinyl]-pyridin-2-yl-(trimethoxymethyl)-λ6-sulfane

difluoro-(furan-2-yl)-[4-methyl-3-(1H-pyrrol-2-yl)-2-pyridinyl]-pyridin-2-yl-(trimethoxymethyl)-λ6-sulfane (PubChem CID 141155837) has the molecular formula C23H25F2N3O4S and a molecular weight of 477.53 g/mol. Its IUPAC name is difluoro-(furan-2-yl)-[4-methyl-3-(1H-pyrrol-2-yl)-2-pyridinyl]-pyridin-2-yl-(trimethoxymethyl)-λ6-sulfane.

Molecular Properties

Compound Namedifluoro-(furan-2-yl)-[4-methyl-3-(1H-pyrrol-2-yl)-2-pyridinyl]-pyridin-2-yl-(trimethoxymethyl)-λ6-sulfane
PubChem CID141155837
Molecular FormulaC23H25F2N3O4S
Molecular Weight477.53 g/mol
Exact Mass477.15
IUPAC Namedifluoro-(furan-2-yl)-[4-methyl-3-(1H-pyrrol-2-yl)-2-pyridinyl]-pyridin-2-yl-(trimethoxymethyl)-λ6-sulfane
SMILESCOC(OC)(OC)S(F)(F)(c1ccccn1)(c1ccco1)c1nccc(C)c1-c1ccc[nH]1
InChIInChI=1S/C23H25F2N3O4S/c1-17-12-15-28-22(21(17)18-9-7-14-26-18)33(24,25,20-11-8-16-32-20,19-10-5-6-13-27-19)23(29-2,30-3)31-4/h5-16,26H,1-4H3
InChIKeyHKJKIGPJUBDXCX-UHFFFAOYSA-N
XLogP6.05
TPSA82.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.53
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

difluoro-[4-(furan-2-yl)-3,5,6-trimethoxy-1,6-dimethyl-2-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-yl]-methyl-dipyridin-2-yl-lambda6-sulfane
CID 141072727
4-(furan-2-yl)-2-phenylsulfanyl-3-(1H-pyrrol-2-yl)quinoline
CID 141049698
4-(furan-2-yl)-3-phenylsulfanyl-2-pyridin-2-yl-5-(1H-pyrrol-2-yl)pyridine
CID 141190438
ethane;ethylbenzene;methane;1-methylcyclopenta-1,3-diene;2-methylfuran;3-methylpyridine;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;toluene
CID 158041289
ethane;ethylbenzene;1-methylcyclopenta-1,3-diene;2-methylfuran;3-methylpyridine;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;toluene
CID 161142821

Frequently Asked Questions

What is the IUPAC name of difluoro-(furan-2-yl)-[4-methyl-3-(1H-pyrrol-2-yl)-2-pyridinyl]-pyridin-2-yl-(trimethoxymethyl)-λ6-sulfane?
The IUPAC name of difluoro-(furan-2-yl)-[4-methyl-3-(1H-pyrrol-2-yl)-2-pyridinyl]-pyridin-2-yl-(trimethoxymethyl)-λ6-sulfane (CID 141155837) is difluoro-(furan-2-yl)-[4-methyl-3-(1H-pyrrol-2-yl)-2-pyridinyl]-pyridin-2-yl-(trimethoxymethyl)-λ6-sulfane.
What is the SMILES notation for difluoro-(furan-2-yl)-[4-methyl-3-(1H-pyrrol-2-yl)-2-pyridinyl]-pyridin-2-yl-(trimethoxymethyl)-λ6-sulfane?
The canonical SMILES for difluoro-(furan-2-yl)-[4-methyl-3-(1H-pyrrol-2-yl)-2-pyridinyl]-pyridin-2-yl-(trimethoxymethyl)-λ6-sulfane is COC(OC)(OC)S(F)(F)(c1ccccn1)(c1ccco1)c1nccc(C)c1-c1ccc[nH]1.
What is the InChIKey of difluoro-(furan-2-yl)-[4-methyl-3-(1H-pyrrol-2-yl)-2-pyridinyl]-pyridin-2-yl-(trimethoxymethyl)-λ6-sulfane?
The InChIKey is HKJKIGPJUBDXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O4S/c1-17-12-15-28-22(21(17)18-9-7-14-26-18)33(24,25,20-11-8-16-32-20,19-10-5-6-13-27-19)23(29-2,30-3)31-4/h5-16,26H,1-4H3.
What are the key properties of difluoro-(furan-2-yl)-[4-methyl-3-(1H-pyrrol-2-yl)-2-pyridinyl]-pyridin-2-yl-(trimethoxymethyl)-λ6-sulfane?
difluoro-(furan-2-yl)-[4-methyl-3-(1H-pyrrol-2-yl)-2-pyridinyl]-pyridin-2-yl-(trimethoxymethyl)-λ6-sulfane has a molecular weight of 477.53 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-(furan-2-yl)-[4-methyl-3-(1H-pyrrol-2-yl)-2-pyridinyl]-pyridin-2-yl-(trimethoxymethyl)-λ6-sulfane is sourced from PubChem (CID 141155837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).