5-[6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-3-oxopyrido[3,2-c]pyridazin-4-yl]-1H-indole-3-carbonitrile;5-[6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-3-oxopyrido[3,2-c]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)indole-3-carbonitrile

C58H48F4N14O5Si — CID 164981023

IUPAC5-[6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-3-oxopyrido[3,2-c]pyridazin-4-yl]-1H-indole-3-carbonitrile;5-[6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-3-oxopyrido[3,2-c]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)indole-3-carbonitrile
SMILESCn1cc2cc(-n3nc4ccc(OCC(F)F)nc4c(-c4ccc5[nH]cc(C#N)c5c4)c3=O)ccc2n1.Cn1cc2cc(-n3nc4ccc(OCC(F)F)nc4c(-c4ccc5c(c4)c(C#N)cn5COCC[Si](C)(C)C)c3=O)ccc2n1
InChIInChI=1S/C32H31F2N7O3Si.C26H17F2N7O2/c1-39-16-21-13-23(6-7-25(21)37-39)41-32(42)30(31-26(38-41)8-10-29(36-31)44-18-28(33)34)20-5-9-27-24(14-20)22(15-35)17-40(27)19-43-11-12-45(2,3)4;1-34-12-15-8-17(3-5-19(15)32-34)35-26(36)24(14-2-4-20-18(9-14)16(10-29)11-30-20)25-21(33-35)6-7-23(31-25)37-13-22(27)28/h5-10,13-14,16-17,28H,11-12,18-19H2,1-4H3;2-9,11-12,22,30H,13H2,1H3
InChIKeyFMFUTGMUQGKCEL-UHFFFAOYSA-N
MW1125.19 g/mol
LogP10.45
Rot. Bonds15

About 5-[6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-3-oxopyrido[3,2-c]pyridazin-4-yl]-1H-indole-3-carbonitrile;5-[6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-3-oxopyrido[3,2-c]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)indole-3-carbonitrile

5-[6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-3-oxopyrido[3,2-c]pyridazin-4-yl]-1H-indole-3-carbonitrile;5-[6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-3-oxopyrido[3,2-c]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)indole-3-carbonitrile (PubChem CID 164981023) has the molecular formula C58H48F4N14O5Si and a molecular weight of 1125.19 g/mol. Its IUPAC name is 5-[6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-3-oxopyrido[3,2-c]pyridazin-4-yl]-1H-indole-3-carbonitrile;5-[6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-3-oxopyrido[3,2-c]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)indole-3-carbonitrile.

Molecular Properties

Compound Name5-[6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-3-oxopyrido[3,2-c]pyridazin-4-yl]-1H-indole-3-carbonitrile;5-[6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-3-oxopyrido[3,2-c]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)indole-3-carbonitrile
PubChem CID164981023
Molecular FormulaC58H48F4N14O5Si
Molecular Weight1125.19 g/mol
Exact Mass1124.36
IUPAC Name5-[6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-3-oxopyrido[3,2-c]pyridazin-4-yl]-1H-indole-3-carbonitrile;5-[6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-3-oxopyrido[3,2-c]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)indole-3-carbonitrile
SMILESCn1cc2cc(-n3nc4ccc(OCC(F)F)nc4c(-c4ccc5[nH]cc(C#N)c5c4)c3=O)ccc2n1.Cn1cc2cc(-n3nc4ccc(OCC(F)F)nc4c(-c4ccc5c(c4)c(C#N)cn5COCC[Si](C)(C)C)c3=O)ccc2n1
InChIInChI=1S/C32H31F2N7O3Si.C26H17F2N7O2/c1-39-16-21-13-23(6-7-25(21)37-39)41-32(42)30(31-26(38-41)8-10-29(36-31)44-18-28(33)34)20-5-9-27-24(14-20)22(15-35)17-40(27)19-43-11-12-45(2,3)4;1-34-12-15-8-17(3-5-19(15)32-34)35-26(36)24(14-2-4-20-18(9-14)16(10-29)11-30-20)25-21(33-35)6-7-23(31-25)37-13-22(27)28/h5-10,13-14,16-17,28H,11-12,18-19H2,1-4H3;2-9,11-12,22,30H,13H2,1H3
InChIKeyFMFUTGMUQGKCEL-UHFFFAOYSA-N
XLogP10.45
TPSA227.19 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.19
LogP ≤ 510.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 5-[6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-3-oxopyrido[3,2-c]pyridazin-4-yl]-1H-indole-3-carbonitrile;5-[6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-3-oxopyrido[3,2-c]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)indole-3-carbonitrile with MolForge

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Related Compounds

6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-4-phenylpyrido[3,2-c]pyridazin-3-one;6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-4-pyridin-4-ylpyrido[3,2-c]pyridazin-3-one;4-[4-(difluoromethoxy)phenyl]-6-ethoxy-2-(4-methylphenyl)pyrido[3,2-c]pyridazin-3-one;6-ethoxy-2-(4-methylphenyl)-4-[6-(trifluoromethoxy)-3-pyridinyl]pyrido[3,2-c]pyridazin-3-one
CID 164956656
4-(6-cyclopropyl-3-pyridinyl)-2-(2-methylindazol-5-yl)-5-(2-methylpropyl)-3-oxopyrrolo[3,2-c]pyridazine-7-carbonitrile
CID 163385337
4-[4-(difluoromethoxy)phenyl]-2-(2-methylindazol-5-yl)-5-(3,3,3-trifluoropropyl)pyrrolo[3,2-c]pyridazin-3-one
CID 163385332
4-(4-chlorophenyl)-5-(cyclopropylmethyl)-2-(2-methylindazol-5-yl)imidazo[4,5-c]pyridazin-3-one;5-(cyclopropylmethyl)-4-(6-cyclopropyl-3-pyridinyl)-2-(2-methylindazol-5-yl)imidazo[4,5-c]pyridazin-3-one;5-(cyclopropylmethyl)-4-(6-cyclopropyl-3-pyridinyl)-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one;5-(cyclopropylmethyl)-4-[4-(difluoromethoxy)phenyl]-2-(2-methylindazol-5-yl)-3-oxopyrrolo[3,2-c]pyridazine-7-carbonitrile;5-(cyclopropylmethyl)-4-[4-(difluoromethoxy)phenyl]-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one
CID 165053047
4-chloro-5-[[(1S)-2,2-difluorocyclopropyl]methyl]-2-(2-methylindazol-5-yl)-3-oxopyrrolo[3,2-c]pyridazine-7-carbonitrile
CID 164783456
4-[4-(difluoromethoxy)phenyl]-5-[(E)-2-ethoxyethenyl]-2-(2-methylindazol-5-yl)-6-nitropyridazin-3-one
CID 163385280
6-amino-4-[4-(difluoromethoxy)phenyl]-5-[(E)-2-ethoxyethenyl]-2-(2-methylindazol-5-yl)pyridazin-3-one
CID 163385319
3-(1H-indol-3-yl)-1-methyl-4-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]pyrrole-2,5-dione
CID 25215540
4-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;4-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 161136857
5-(cyclopropylmethylamino)-4-[4-(difluoromethoxy)phenyl]-6-[(E)-2-ethoxyethenyl]-2-(2-methylindazol-5-yl)pyridazin-3-one
CID 163385268
6-(2,2-difluoroethoxy)-2-formyl-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
CID 160588815
8-bromo-2-ethoxy-6-(2-methylindazol-5-yl)-1,6-naphthyridin-7-one
CID 139536281

Frequently Asked Questions

What is the IUPAC name of 5-[6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-3-oxopyrido[3,2-c]pyridazin-4-yl]-1H-indole-3-carbonitrile;5-[6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-3-oxopyrido[3,2-c]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)indole-3-carbonitrile?
The IUPAC name of 5-[6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-3-oxopyrido[3,2-c]pyridazin-4-yl]-1H-indole-3-carbonitrile;5-[6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-3-oxopyrido[3,2-c]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)indole-3-carbonitrile (CID 164981023) is 5-[6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-3-oxopyrido[3,2-c]pyridazin-4-yl]-1H-indole-3-carbonitrile;5-[6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-3-oxopyrido[3,2-c]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)indole-3-carbonitrile.
What is the SMILES notation for 5-[6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-3-oxopyrido[3,2-c]pyridazin-4-yl]-1H-indole-3-carbonitrile;5-[6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-3-oxopyrido[3,2-c]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)indole-3-carbonitrile?
The canonical SMILES for 5-[6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-3-oxopyrido[3,2-c]pyridazin-4-yl]-1H-indole-3-carbonitrile;5-[6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-3-oxopyrido[3,2-c]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)indole-3-carbonitrile is Cn1cc2cc(-n3nc4ccc(OCC(F)F)nc4c(-c4ccc5[nH]cc(C#N)c5c4)c3=O)ccc2n1.Cn1cc2cc(-n3nc4ccc(OCC(F)F)nc4c(-c4ccc5c(c4)c(C#N)cn5COCC[Si](C)(C)C)c3=O)ccc2n1.
What is the InChIKey of 5-[6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-3-oxopyrido[3,2-c]pyridazin-4-yl]-1H-indole-3-carbonitrile;5-[6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-3-oxopyrido[3,2-c]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)indole-3-carbonitrile?
The InChIKey is FMFUTGMUQGKCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N7O3Si.C26H17F2N7O2/c1-39-16-21-13-23(6-7-25(21)37-39)41-32(42)30(31-26(38-41)8-10-29(36-31)44-18-28(33)34)20-5-9-27-24(14-20)22(15-35)17-40(27)19-43-11-12-45(2,3)4;1-34-12-15-8-17(3-5-19(15)32-34)35-26(36)24(14-2-4-20-18(9-14)16(10-29)11-30-20)25-21(33-35)6-7-23(31-25)37-13-22(27)28/h5-10,13-14,16-17,28H,11-12,18-19H2,1-4H3;2-9,11-12,22,30H,13H2,1H3.
What are the key properties of 5-[6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-3-oxopyrido[3,2-c]pyridazin-4-yl]-1H-indole-3-carbonitrile;5-[6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-3-oxopyrido[3,2-c]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)indole-3-carbonitrile?
5-[6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-3-oxopyrido[3,2-c]pyridazin-4-yl]-1H-indole-3-carbonitrile;5-[6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-3-oxopyrido[3,2-c]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)indole-3-carbonitrile has a molecular weight of 1125.19 g/mol, XLogP of 10.45, 15 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-3-oxopyrido[3,2-c]pyridazin-4-yl]-1H-indole-3-carbonitrile;5-[6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-3-oxopyrido[3,2-c]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)indole-3-carbonitrile is sourced from PubChem (CID 164981023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).