4-(2,2-difluoropropoxy)-N-[3-methanimidoyl-6-(4-methoxy-3-pyridinyl)-2-methyl-4-pyridinyl]-1,2-dimethylimidazo[4,5-c]pyridin-6-amine;ethane;2-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1,2-dimethylimidazo[4,5-c]pyridin-4-yl]-5-oxa-2-azaspiro[3.4]octane

C53H59F2N15O4 — CID 163273572

IUPAC4-(2,2-difluoropropoxy)-N-[3-methanimidoyl-6-(4-methoxy-3-pyridinyl)-2-methyl-4-pyridinyl]-1,2-dimethylimidazo[4,5-c]pyridin-6-amine;ethane;2-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1,2-dimethylimidazo[4,5-c]pyridin-4-yl]-5-oxa-2-azaspiro[3.4]octane
SMILESCC.COc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(C)n3C)c(N3CC4(CCCO4)C3)n2)c(C)n1.[H]/N=C/c1c(Nc2cc3c(nc(C)n3C)c(OCC(C)(F)F)n2)cc(-c2cnccc2OC)nc1C
InChIInChI=1S/C27H28N8O2.C24H25F2N7O2.C2H6/c1-16-18-13-29-35(21(18)10-20(30-16)19-12-28-8-6-23(19)36-4)24-11-22-25(31-17(2)33(22)3)26(32-24)34-14-27(15-34)7-5-9-37-27;1-13-15(10-27)17(8-18(29-13)16-11-28-7-6-20(16)34-5)31-21-9-19-22(30-14(2)33(19)4)23(32-21)35-12-24(3,25)26;1-2/h6,8,10-13H,5,7,9,14-15H2,1-4H3;6-11,27H,12H2,1-5H3,(H,29,31,32);1-2H3/b;27-10+;
InChIKeyYZOVCVKBRVFRNI-XUOGPFDSSA-N
MW1008.15 g/mol
LogP9.61
Rot. Bonds12

About 4-(2,2-difluoropropoxy)-N-[3-methanimidoyl-6-(4-methoxy-3-pyridinyl)-2-methyl-4-pyridinyl]-1,2-dimethylimidazo[4,5-c]pyridin-6-amine;ethane;2-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1,2-dimethylimidazo[4,5-c]pyridin-4-yl]-5-oxa-2-azaspiro[3.4]octane

4-(2,2-difluoropropoxy)-N-[3-methanimidoyl-6-(4-methoxy-3-pyridinyl)-2-methyl-4-pyridinyl]-1,2-dimethylimidazo[4,5-c]pyridin-6-amine;ethane;2-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1,2-dimethylimidazo[4,5-c]pyridin-4-yl]-5-oxa-2-azaspiro[3.4]octane (PubChem CID 163273572) has the molecular formula C53H59F2N15O4 and a molecular weight of 1008.15 g/mol. Its IUPAC name is 4-(2,2-difluoropropoxy)-N-[3-methanimidoyl-6-(4-methoxy-3-pyridinyl)-2-methyl-4-pyridinyl]-1,2-dimethylimidazo[4,5-c]pyridin-6-amine;ethane;2-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1,2-dimethylimidazo[4,5-c]pyridin-4-yl]-5-oxa-2-azaspiro[3.4]octane.

Molecular Properties

Compound Name4-(2,2-difluoropropoxy)-N-[3-methanimidoyl-6-(4-methoxy-3-pyridinyl)-2-methyl-4-pyridinyl]-1,2-dimethylimidazo[4,5-c]pyridin-6-amine;ethane;2-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1,2-dimethylimidazo[4,5-c]pyridin-4-yl]-5-oxa-2-azaspiro[3.4]octane
PubChem CID163273572
Molecular FormulaC53H59F2N15O4
Molecular Weight1008.15 g/mol
Exact Mass1007.48
IUPAC Name4-(2,2-difluoropropoxy)-N-[3-methanimidoyl-6-(4-methoxy-3-pyridinyl)-2-methyl-4-pyridinyl]-1,2-dimethylimidazo[4,5-c]pyridin-6-amine;ethane;2-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1,2-dimethylimidazo[4,5-c]pyridin-4-yl]-5-oxa-2-azaspiro[3.4]octane
SMILESCC.COc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(C)n3C)c(N3CC4(CCCO4)C3)n2)c(C)n1.[H]/N=C/c1c(Nc2cc3c(nc(C)n3C)c(OCC(C)(F)F)n2)cc(-c2cnccc2OC)nc1C
InChIInChI=1S/C27H28N8O2.C24H25F2N7O2.C2H6/c1-16-18-13-29-35(21(18)10-20(30-16)19-12-28-8-6-23(19)36-4)24-11-22-25(31-17(2)33(22)3)26(32-24)34-14-27(15-34)7-5-9-37-27;1-13-15(10-27)17(8-18(29-13)16-11-28-7-6-20(16)34-5)31-21-9-19-22(30-14(2)33(19)4)23(32-21)35-12-24(3,25)26;1-2/h6,8,10-13H,5,7,9,14-15H2,1-4H3;6-11,27H,12H2,1-5H3,(H,29,31,32);1-2H3/b;27-10+;
InChIKeyYZOVCVKBRVFRNI-XUOGPFDSSA-N
XLogP9.61
TPSA206.84 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001008.15
LogP ≤ 59.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 4-(2,2-difluoropropoxy)-N-[3-methanimidoyl-6-(4-methoxy-3-pyridinyl)-2-methyl-4-pyridinyl]-1,2-dimethylimidazo[4,5-c]pyridin-6-amine;ethane;2-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1,2-dimethylimidazo[4,5-c]pyridin-4-yl]-5-oxa-2-azaspiro[3.4]octane with MolForge

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Related Compounds

WO2022090481, Example I-022
CID 163273430
N-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-[2-(1,2,4-triazol-1-yl)ethoxy]-1,5-naphthyridin-4-amine
CID 57691188
WO2022090481, Example I-030
CID 164514170
(1R,4R)-5-[2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 164514234
4-(3,3-Difluoroazetidin-1-yl)-5-[5-(5-methoxypyridin-2-yl)-1-methylpyrazol-4-yl]-7-methylimidazo[5,1-f][1,2,4]triazine
CID 68182267
4-[3-(6-Piperazin-1-yl-3-pyridinyl)-2-(2-quinolin-3-yloxyethyl)imidazo[1,2-b]pyridazin-8-yl]morpholine
CID 117728453
3-(4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine
CID 137038732
7-[[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-2-ethyl-N-(2-methoxyethyl)-1,5-naphthyridin-4-amine
CID 156304012
7-[5-[(6-Ethyl-8-morpholin-4-yl-1,5-naphthyridin-3-yl)oxymethyl]-3-pyridinyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 156304073
WO2022090481, Example I-050
CID 163273342
WO2022090481, Example I-173
CID 163273431
WO2022090481, Example I-215
CID 163273785

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoropropoxy)-N-[3-methanimidoyl-6-(4-methoxy-3-pyridinyl)-2-methyl-4-pyridinyl]-1,2-dimethylimidazo[4,5-c]pyridin-6-amine;ethane;2-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1,2-dimethylimidazo[4,5-c]pyridin-4-yl]-5-oxa-2-azaspiro[3.4]octane?
The IUPAC name of 4-(2,2-difluoropropoxy)-N-[3-methanimidoyl-6-(4-methoxy-3-pyridinyl)-2-methyl-4-pyridinyl]-1,2-dimethylimidazo[4,5-c]pyridin-6-amine;ethane;2-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1,2-dimethylimidazo[4,5-c]pyridin-4-yl]-5-oxa-2-azaspiro[3.4]octane (CID 163273572) is 4-(2,2-difluoropropoxy)-N-[3-methanimidoyl-6-(4-methoxy-3-pyridinyl)-2-methyl-4-pyridinyl]-1,2-dimethylimidazo[4,5-c]pyridin-6-amine;ethane;2-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1,2-dimethylimidazo[4,5-c]pyridin-4-yl]-5-oxa-2-azaspiro[3.4]octane.
What is the SMILES notation for 4-(2,2-difluoropropoxy)-N-[3-methanimidoyl-6-(4-methoxy-3-pyridinyl)-2-methyl-4-pyridinyl]-1,2-dimethylimidazo[4,5-c]pyridin-6-amine;ethane;2-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1,2-dimethylimidazo[4,5-c]pyridin-4-yl]-5-oxa-2-azaspiro[3.4]octane?
The canonical SMILES for 4-(2,2-difluoropropoxy)-N-[3-methanimidoyl-6-(4-methoxy-3-pyridinyl)-2-methyl-4-pyridinyl]-1,2-dimethylimidazo[4,5-c]pyridin-6-amine;ethane;2-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1,2-dimethylimidazo[4,5-c]pyridin-4-yl]-5-oxa-2-azaspiro[3.4]octane is CC.COc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(C)n3C)c(N3CC4(CCCO4)C3)n2)c(C)n1.[H]/N=C/c1c(Nc2cc3c(nc(C)n3C)c(OCC(C)(F)F)n2)cc(-c2cnccc2OC)nc1C.
What is the InChIKey of 4-(2,2-difluoropropoxy)-N-[3-methanimidoyl-6-(4-methoxy-3-pyridinyl)-2-methyl-4-pyridinyl]-1,2-dimethylimidazo[4,5-c]pyridin-6-amine;ethane;2-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1,2-dimethylimidazo[4,5-c]pyridin-4-yl]-5-oxa-2-azaspiro[3.4]octane?
The InChIKey is YZOVCVKBRVFRNI-XUOGPFDSSA-N. The full InChI is InChI=1S/C27H28N8O2.C24H25F2N7O2.C2H6/c1-16-18-13-29-35(21(18)10-20(30-16)19-12-28-8-6-23(19)36-4)24-11-22-25(31-17(2)33(22)3)26(32-24)34-14-27(15-34)7-5-9-37-27;1-13-15(10-27)17(8-18(29-13)16-11-28-7-6-20(16)34-5)31-21-9-19-22(30-14(2)33(19)4)23(32-21)35-12-24(3,25)26;1-2/h6,8,10-13H,5,7,9,14-15H2,1-4H3;6-11,27H,12H2,1-5H3,(H,29,31,32);1-2H3/b;27-10+;.
What are the key properties of 4-(2,2-difluoropropoxy)-N-[3-methanimidoyl-6-(4-methoxy-3-pyridinyl)-2-methyl-4-pyridinyl]-1,2-dimethylimidazo[4,5-c]pyridin-6-amine;ethane;2-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1,2-dimethylimidazo[4,5-c]pyridin-4-yl]-5-oxa-2-azaspiro[3.4]octane?
4-(2,2-difluoropropoxy)-N-[3-methanimidoyl-6-(4-methoxy-3-pyridinyl)-2-methyl-4-pyridinyl]-1,2-dimethylimidazo[4,5-c]pyridin-6-amine;ethane;2-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1,2-dimethylimidazo[4,5-c]pyridin-4-yl]-5-oxa-2-azaspiro[3.4]octane has a molecular weight of 1008.15 g/mol, XLogP of 9.61, 12 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoropropoxy)-N-[3-methanimidoyl-6-(4-methoxy-3-pyridinyl)-2-methyl-4-pyridinyl]-1,2-dimethylimidazo[4,5-c]pyridin-6-amine;ethane;2-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1,2-dimethylimidazo[4,5-c]pyridin-4-yl]-5-oxa-2-azaspiro[3.4]octane is sourced from PubChem (CID 163273572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).