5-chloro-6-fluoro-1-methylindole;5-(5-chloro-6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;N'-(1,1-dimethoxypropan-2-yloxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;formic acid

C49H54Cl2F2N12O8 — CID 172957736

IUPAC5-chloro-6-fluoro-1-methylindole;5-(5-chloro-6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;N'-(1,1-dimethoxypropan-2-yloxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;formic acid
SMILESCOc1nc(/C(N)=N/OC(C)C(OC)OC)ccc1-n1cnc(C)c1.COc1nc(C2=NC(c3cn(C)c4cc(F)c(Cl)cc34)C(C)ON2)ccc1-n1cnc(C)c1.Cn1ccc2cc(Cl)c(F)cc21.O=CO
InChIInChI=1S/C23H22ClFN6O2.C16H23N5O4.C9H7ClFN.CH2O2/c1-12-9-31(11-26-12)19-6-5-18(27-23(19)32-4)22-28-21(13(2)33-29-22)15-10-30(3)20-8-17(25)16(24)7-14(15)20;1-10-8-21(9-18-10)13-7-6-12(19-15(13)22-3)14(17)20-25-11(2)16(23-4)24-5;1-12-3-2-6-4-7(10)8(11)5-9(6)12;2-1-3/h5-11,13,21H,1-4H3,(H,28,29);6-9,11,16H,1-5H3,(H2,17,20);2-5H,1H3;1H,(H,2,3)
InChIKeyIIHZCFGZOLUJOR-UHFFFAOYSA-N
MW1047.95 g/mol
LogP8.18
Rot. Bonds12

About 5-chloro-6-fluoro-1-methylindole;5-(5-chloro-6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;N'-(1,1-dimethoxypropan-2-yloxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;formic acid

5-chloro-6-fluoro-1-methylindole;5-(5-chloro-6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;N'-(1,1-dimethoxypropan-2-yloxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;formic acid (PubChem CID 172957736) has the molecular formula C49H54Cl2F2N12O8 and a molecular weight of 1047.95 g/mol. Its IUPAC name is 5-chloro-6-fluoro-1-methylindole;5-(5-chloro-6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;N'-(1,1-dimethoxypropan-2-yloxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;formic acid.

Molecular Properties

Compound Name5-chloro-6-fluoro-1-methylindole;5-(5-chloro-6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;N'-(1,1-dimethoxypropan-2-yloxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;formic acid
PubChem CID172957736
Molecular FormulaC49H54Cl2F2N12O8
Molecular Weight1047.95 g/mol
Exact Mass1046.35
IUPAC Name5-chloro-6-fluoro-1-methylindole;5-(5-chloro-6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;N'-(1,1-dimethoxypropan-2-yloxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;formic acid
SMILESCOc1nc(/C(N)=N/OC(C)C(OC)OC)ccc1-n1cnc(C)c1.COc1nc(C2=NC(c3cn(C)c4cc(F)c(Cl)cc34)C(C)ON2)ccc1-n1cnc(C)c1.Cn1ccc2cc(Cl)c(F)cc21.O=CO
InChIInChI=1S/C23H22ClFN6O2.C16H23N5O4.C9H7ClFN.CH2O2/c1-12-9-31(11-26-12)19-6-5-18(27-23(19)32-4)22-28-21(13(2)33-29-22)15-10-30(3)20-8-17(25)16(24)7-14(15)20;1-10-8-21(9-18-10)13-7-6-12(19-15(13)22-3)14(17)20-25-11(2)16(23-4)24-5;1-12-3-2-6-4-7(10)8(11)5-9(6)12;2-1-3/h5-11,13,21H,1-4H3,(H,28,29);6-9,11,16H,1-5H3,(H2,17,20);2-5H,1H3;1H,(H,2,3)
InChIKeyIIHZCFGZOLUJOR-UHFFFAOYSA-N
XLogP8.18
TPSA226.73 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.95
LogP ≤ 58.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-chloro-6-fluoro-1-methylindole;5-(5-chloro-6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;N'-(1,1-dimethoxypropan-2-yloxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;formic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-1-methylindole;5-(5-chloro-6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;N'-(1,1-dimethoxypropan-2-yloxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;formic acid?
The IUPAC name of 5-chloro-6-fluoro-1-methylindole;5-(5-chloro-6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;N'-(1,1-dimethoxypropan-2-yloxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;formic acid (CID 172957736) is 5-chloro-6-fluoro-1-methylindole;5-(5-chloro-6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;N'-(1,1-dimethoxypropan-2-yloxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;formic acid.
What is the SMILES notation for 5-chloro-6-fluoro-1-methylindole;5-(5-chloro-6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;N'-(1,1-dimethoxypropan-2-yloxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;formic acid?
The canonical SMILES for 5-chloro-6-fluoro-1-methylindole;5-(5-chloro-6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;N'-(1,1-dimethoxypropan-2-yloxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;formic acid is COc1nc(/C(N)=N/OC(C)C(OC)OC)ccc1-n1cnc(C)c1.COc1nc(C2=NC(c3cn(C)c4cc(F)c(Cl)cc34)C(C)ON2)ccc1-n1cnc(C)c1.Cn1ccc2cc(Cl)c(F)cc21.O=CO.
What is the InChIKey of 5-chloro-6-fluoro-1-methylindole;5-(5-chloro-6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;N'-(1,1-dimethoxypropan-2-yloxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;formic acid?
The InChIKey is IIHZCFGZOLUJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O2.C16H23N5O4.C9H7ClFN.CH2O2/c1-12-9-31(11-26-12)19-6-5-18(27-23(19)32-4)22-28-21(13(2)33-29-22)15-10-30(3)20-8-17(25)16(24)7-14(15)20;1-10-8-21(9-18-10)13-7-6-12(19-15(13)22-3)14(17)20-25-11(2)16(23-4)24-5;1-12-3-2-6-4-7(10)8(11)5-9(6)12;2-1-3/h5-11,13,21H,1-4H3,(H,28,29);6-9,11,16H,1-5H3,(H2,17,20);2-5H,1H3;1H,(H,2,3).
What are the key properties of 5-chloro-6-fluoro-1-methylindole;5-(5-chloro-6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;N'-(1,1-dimethoxypropan-2-yloxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;formic acid?
5-chloro-6-fluoro-1-methylindole;5-(5-chloro-6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;N'-(1,1-dimethoxypropan-2-yloxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;formic acid has a molecular weight of 1047.95 g/mol, XLogP of 8.18, 12 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-1-methylindole;5-(5-chloro-6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;N'-(1,1-dimethoxypropan-2-yloxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;formic acid is sourced from PubChem (CID 172957736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).