tert-butyl 3-ethynyl-5-fluoro-6-(2-methoxyethoxy)indazole-1-carboxylate;tert-butyl 5-fluoro-6-(2-methoxyethoxy)-3-[3-[4-(2-oxo-1-pyridinyl)phenyl]-1,2-oxazol-5-yl]indazole-1-carboxylate;1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]pyridin-2-one;1-[4-[(E)-hydroxyiminomethyl]phenyl]pyridin-2-one

C82H75F3N12O16 — CID 172947456

IUPACtert-butyl 3-ethynyl-5-fluoro-6-(2-methoxyethoxy)indazole-1-carboxylate;tert-butyl 5-fluoro-6-(2-methoxyethoxy)-3-[3-[4-(2-oxo-1-pyridinyl)phenyl]-1,2-oxazol-5-yl]indazole-1-carboxylate;1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]pyridin-2-one;1-[4-[(E)-hydroxyiminomethyl]phenyl]pyridin-2-one
SMILESC#Cc1nn(C(=O)OC(C)(C)C)c2cc(OCCOC)c(F)cc12.COCCOc1cc2[nH]nc(-c3cc(-c4ccc(-n5ccccc5=O)cc4)no3)c2cc1F.COCCOc1cc2c(cc1F)c(-c1cc(-c3ccc(-n4ccccc4=O)cc3)no1)nn2C(=O)OC(C)(C)C.O=c1ccccn1-c1ccc(/C=N/O)cc1
InChIInChI=1S/C29H27FN4O6.C24H19FN4O4.C17H19FN2O4.C12H10N2O2/c1-29(2,3)39-28(36)34-23-17-24(38-14-13-37-4)21(30)15-20(23)27(31-34)25-16-22(32-40-25)18-8-10-19(11-9-18)33-12-6-5-7-26(33)35;1-31-10-11-32-21-14-20-17(12-18(21)25)24(27-26-20)22-13-19(28-33-22)15-5-7-16(8-6-15)29-9-3-2-4-23(29)30;1-6-13-11-9-12(18)15(23-8-7-22-5)10-14(11)20(19-13)16(21)24-17(2,3)4;15-12-3-1-2-8-14(12)11-6-4-10(5-7-11)9-13-16/h5-12,15-17H,13-14H2,1-4H3;2-9,12-14H,10-11H2,1H3,(H,26,27);1,9-10H,7-8H2,2-5H3;1-9,16H/b;;;13-9+
InChIKeyJIYIJCLYNISMMR-ZRCNIDGNSA-N
MW1541.56 g/mol
LogP14.27
Rot. Bonds20

About tert-butyl 3-ethynyl-5-fluoro-6-(2-methoxyethoxy)indazole-1-carboxylate;tert-butyl 5-fluoro-6-(2-methoxyethoxy)-3-[3-[4-(2-oxo-1-pyridinyl)phenyl]-1,2-oxazol-5-yl]indazole-1-carboxylate;1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]pyridin-2-one;1-[4-[(E)-hydroxyiminomethyl]phenyl]pyridin-2-one

tert-butyl 3-ethynyl-5-fluoro-6-(2-methoxyethoxy)indazole-1-carboxylate;tert-butyl 5-fluoro-6-(2-methoxyethoxy)-3-[3-[4-(2-oxo-1-pyridinyl)phenyl]-1,2-oxazol-5-yl]indazole-1-carboxylate;1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]pyridin-2-one;1-[4-[(E)-hydroxyiminomethyl]phenyl]pyridin-2-one (PubChem CID 172947456) has the molecular formula C82H75F3N12O16 and a molecular weight of 1541.56 g/mol. Its IUPAC name is tert-butyl 3-ethynyl-5-fluoro-6-(2-methoxyethoxy)indazole-1-carboxylate;tert-butyl 5-fluoro-6-(2-methoxyethoxy)-3-[3-[4-(2-oxo-1-pyridinyl)phenyl]-1,2-oxazol-5-yl]indazole-1-carboxylate;1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]pyridin-2-one;1-[4-[(E)-hydroxyiminomethyl]phenyl]pyridin-2-one.

Molecular Properties

Compound Nametert-butyl 3-ethynyl-5-fluoro-6-(2-methoxyethoxy)indazole-1-carboxylate;tert-butyl 5-fluoro-6-(2-methoxyethoxy)-3-[3-[4-(2-oxo-1-pyridinyl)phenyl]-1,2-oxazol-5-yl]indazole-1-carboxylate;1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]pyridin-2-one;1-[4-[(E)-hydroxyiminomethyl]phenyl]pyridin-2-one
PubChem CID172947456
Molecular FormulaC82H75F3N12O16
Molecular Weight1541.56 g/mol
Exact Mass1540.54
IUPAC Nametert-butyl 3-ethynyl-5-fluoro-6-(2-methoxyethoxy)indazole-1-carboxylate;tert-butyl 5-fluoro-6-(2-methoxyethoxy)-3-[3-[4-(2-oxo-1-pyridinyl)phenyl]-1,2-oxazol-5-yl]indazole-1-carboxylate;1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]pyridin-2-one;1-[4-[(E)-hydroxyiminomethyl]phenyl]pyridin-2-one
SMILESC#Cc1nn(C(=O)OC(C)(C)C)c2cc(OCCOC)c(F)cc12.COCCOc1cc2[nH]nc(-c3cc(-c4ccc(-n5ccccc5=O)cc4)no3)c2cc1F.COCCOc1cc2c(cc1F)c(-c1cc(-c3ccc(-n4ccccc4=O)cc3)no1)nn2C(=O)OC(C)(C)C.O=c1ccccn1-c1ccc(/C=N/O)cc1
InChIInChI=1S/C29H27FN4O6.C24H19FN4O4.C17H19FN2O4.C12H10N2O2/c1-29(2,3)39-28(36)34-23-17-24(38-14-13-37-4)21(30)15-20(23)27(31-34)25-16-22(32-40-25)18-8-10-19(11-9-18)33-12-6-5-7-26(33)35;1-31-10-11-32-21-14-20-17(12-18(21)25)24(27-26-20)22-13-19(28-33-22)15-5-7-16(8-6-15)29-9-3-2-4-23(29)30;1-6-13-11-9-12(18)15(23-8-7-22-5)10-14(11)20(19-13)16(21)24-17(2,3)4;15-12-3-1-2-8-14(12)11-6-4-10(5-7-11)9-13-16/h5-12,15-17H,13-14H2,1-4H3;2-9,12-14H,10-11H2,1H3,(H,26,27);1,9-10H,7-8H2,2-5H3;1-9,16H/b;;;13-9+
InChIKeyJIYIJCLYNISMMR-ZRCNIDGNSA-N
XLogP14.27
TPSA322.95 Ų
H-Bond Donors2
H-Bond Acceptors27
Rotatable Bonds20
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001541.56
LogP ≤ 514.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 3-ethynyl-5-fluoro-6-(2-methoxyethoxy)indazole-1-carboxylate;tert-butyl 5-fluoro-6-(2-methoxyethoxy)-3-[3-[4-(2-oxo-1-pyridinyl)phenyl]-1,2-oxazol-5-yl]indazole-1-carboxylate;1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]pyridin-2-one;1-[4-[(E)-hydroxyiminomethyl]phenyl]pyridin-2-one with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]pyridazin-3-one
CID 154679470
[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)methanone
CID 154679560
1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]pyridin-2-one
CID 162351350
Tert-butyl 5-fluoro-6-(2-methoxyethoxy)-3-[3-[4-(2-oxo-1-pyridinyl)phenyl]-1,2-oxazol-5-yl]indazole-1-carboxylate
CID 163826833
tert-butyl 4-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-1,4-diazepane-1-carboxylate
CID 164745496
deuterio(fluoro)methane;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(1,4-oxazepan-4-yl)methanone;1,4-oxazepane
CID 164959850
tert-butyl 5-fluoro-6-(2-methoxyethoxy)-3-[3-[4-(1,3,3-trimethylpiperidin-4-yl)phenyl]-1,2-oxazol-5-yl]indazole-1-carboxylate;5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(1,3,3-trimethylpiperidin-4-yl)phenyl]-1,2-oxazole
CID 164969202
tert-butyl [3-[[3-[3-[4-(dimethylcarbamoyl)phenyl]-1,2-oxazol-5-yl]-5-fluoro-1H-indazol-6-yl]oxy]-2-methoxypropyl] carbonate;4-[5-[5-fluoro-6-(3-hydroxy-2-methoxypropoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-N,N-dimethylbenzamide
CID 165001118
deuterio(fluoro)methane;3-fluoroazetidine;(3-fluoroazetidin-1-yl)-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid
CID 165054543
tert-butyl 4-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-piperazin-1-ylmethanone
CID 165073066
(3Z)-6-ethoxy-N-hydroxypyridine-3-carboximidoyl chloride;3-(6-ethoxy-3-pyridinyl)-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole;3-ethynyl-5-fluoro-6-(2-methoxyethoxy)-2H-indazole
CID 172947444
(1Z)-4-bromo-N-hydroxybenzenecarboximidoyl chloride;3-(4-bromophenyl)-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole;3-ethynyl-5-fluoro-6-(2-methoxyethoxy)-2H-indazole;5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole;1-methylpiperazine
CID 172984402

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethynyl-5-fluoro-6-(2-methoxyethoxy)indazole-1-carboxylate;tert-butyl 5-fluoro-6-(2-methoxyethoxy)-3-[3-[4-(2-oxo-1-pyridinyl)phenyl]-1,2-oxazol-5-yl]indazole-1-carboxylate;1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]pyridin-2-one;1-[4-[(E)-hydroxyiminomethyl]phenyl]pyridin-2-one?
The IUPAC name of tert-butyl 3-ethynyl-5-fluoro-6-(2-methoxyethoxy)indazole-1-carboxylate;tert-butyl 5-fluoro-6-(2-methoxyethoxy)-3-[3-[4-(2-oxo-1-pyridinyl)phenyl]-1,2-oxazol-5-yl]indazole-1-carboxylate;1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]pyridin-2-one;1-[4-[(E)-hydroxyiminomethyl]phenyl]pyridin-2-one (CID 172947456) is tert-butyl 3-ethynyl-5-fluoro-6-(2-methoxyethoxy)indazole-1-carboxylate;tert-butyl 5-fluoro-6-(2-methoxyethoxy)-3-[3-[4-(2-oxo-1-pyridinyl)phenyl]-1,2-oxazol-5-yl]indazole-1-carboxylate;1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]pyridin-2-one;1-[4-[(E)-hydroxyiminomethyl]phenyl]pyridin-2-one.
What is the SMILES notation for tert-butyl 3-ethynyl-5-fluoro-6-(2-methoxyethoxy)indazole-1-carboxylate;tert-butyl 5-fluoro-6-(2-methoxyethoxy)-3-[3-[4-(2-oxo-1-pyridinyl)phenyl]-1,2-oxazol-5-yl]indazole-1-carboxylate;1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]pyridin-2-one;1-[4-[(E)-hydroxyiminomethyl]phenyl]pyridin-2-one?
The canonical SMILES for tert-butyl 3-ethynyl-5-fluoro-6-(2-methoxyethoxy)indazole-1-carboxylate;tert-butyl 5-fluoro-6-(2-methoxyethoxy)-3-[3-[4-(2-oxo-1-pyridinyl)phenyl]-1,2-oxazol-5-yl]indazole-1-carboxylate;1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]pyridin-2-one;1-[4-[(E)-hydroxyiminomethyl]phenyl]pyridin-2-one is C#Cc1nn(C(=O)OC(C)(C)C)c2cc(OCCOC)c(F)cc12.COCCOc1cc2[nH]nc(-c3cc(-c4ccc(-n5ccccc5=O)cc4)no3)c2cc1F.COCCOc1cc2c(cc1F)c(-c1cc(-c3ccc(-n4ccccc4=O)cc3)no1)nn2C(=O)OC(C)(C)C.O=c1ccccn1-c1ccc(/C=N/O)cc1.
What is the InChIKey of tert-butyl 3-ethynyl-5-fluoro-6-(2-methoxyethoxy)indazole-1-carboxylate;tert-butyl 5-fluoro-6-(2-methoxyethoxy)-3-[3-[4-(2-oxo-1-pyridinyl)phenyl]-1,2-oxazol-5-yl]indazole-1-carboxylate;1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]pyridin-2-one;1-[4-[(E)-hydroxyiminomethyl]phenyl]pyridin-2-one?
The InChIKey is JIYIJCLYNISMMR-ZRCNIDGNSA-N. The full InChI is InChI=1S/C29H27FN4O6.C24H19FN4O4.C17H19FN2O4.C12H10N2O2/c1-29(2,3)39-28(36)34-23-17-24(38-14-13-37-4)21(30)15-20(23)27(31-34)25-16-22(32-40-25)18-8-10-19(11-9-18)33-12-6-5-7-26(33)35;1-31-10-11-32-21-14-20-17(12-18(21)25)24(27-26-20)22-13-19(28-33-22)15-5-7-16(8-6-15)29-9-3-2-4-23(29)30;1-6-13-11-9-12(18)15(23-8-7-22-5)10-14(11)20(19-13)16(21)24-17(2,3)4;15-12-3-1-2-8-14(12)11-6-4-10(5-7-11)9-13-16/h5-12,15-17H,13-14H2,1-4H3;2-9,12-14H,10-11H2,1H3,(H,26,27);1,9-10H,7-8H2,2-5H3;1-9,16H/b;;;13-9+.
What are the key properties of tert-butyl 3-ethynyl-5-fluoro-6-(2-methoxyethoxy)indazole-1-carboxylate;tert-butyl 5-fluoro-6-(2-methoxyethoxy)-3-[3-[4-(2-oxo-1-pyridinyl)phenyl]-1,2-oxazol-5-yl]indazole-1-carboxylate;1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]pyridin-2-one;1-[4-[(E)-hydroxyiminomethyl]phenyl]pyridin-2-one?
tert-butyl 3-ethynyl-5-fluoro-6-(2-methoxyethoxy)indazole-1-carboxylate;tert-butyl 5-fluoro-6-(2-methoxyethoxy)-3-[3-[4-(2-oxo-1-pyridinyl)phenyl]-1,2-oxazol-5-yl]indazole-1-carboxylate;1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]pyridin-2-one;1-[4-[(E)-hydroxyiminomethyl]phenyl]pyridin-2-one has a molecular weight of 1541.56 g/mol, XLogP of 14.27, 20 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethynyl-5-fluoro-6-(2-methoxyethoxy)indazole-1-carboxylate;tert-butyl 5-fluoro-6-(2-methoxyethoxy)-3-[3-[4-(2-oxo-1-pyridinyl)phenyl]-1,2-oxazol-5-yl]indazole-1-carboxylate;1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]pyridin-2-one;1-[4-[(E)-hydroxyiminomethyl]phenyl]pyridin-2-one is sourced from PubChem (CID 172947456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).