tert-butyl 2-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)acetate;tert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)acetic acid;iodoethane;2,2,2-trifluoroacetaldehyde

C75H97F6IN10O13 — CID 158662295

IUPACtert-butyl 2-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)acetate;tert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)acetic acid;iodoethane;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)Cn1[nH]c(=O)c2c1CCCC2.CCI.CCOc1nn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1CCCC2.CCOc1nn(CC(=O)O)c2c1CCCC2.CCOc1nn(CC(=O)OC(C)(C)C)c2c1CCCC2.O=CC(F)(F)F
InChIInChI=1S/C32H31F3N4O3.C15H24N2O3.C13H20N2O3.C11H16N2O3.C2HF3O.C2H5I/c1-2-42-32-26-6-3-4-8-29(26)39(38-32)18-24(40)15-21(12-19-13-22(33)17-23(34)14-19)30-25(7-5-11-37-30)20-9-10-28(35)27(16-20)31(36)41;1-5-19-14-11-8-6-7-9-12(11)17(16-14)10-13(18)20-15(2,3)4;1-13(2,3)18-11(16)8-15-10-7-5-4-6-9(10)12(17)14-15;1-2-16-11-8-5-3-4-6-9(8)13(12-11)7-10(14)15;3-2(4,5)1-6;1-2-3/h5,7,9-11,13-14,16-17,21H,2-4,6,8,12,15,18H2,1H3,(H2,36,41);5-10H2,1-4H3;4-8H2,1-3H3,(H,14,17);2-7H2,1H3,(H,14,15);1H;2H2,1H3/t21-;;;;;/m1...../s1
InChIKeyICXFYVHFICBUIL-RPDSBUJNSA-N
MW1587.55 g/mol
LogP13.06
Rot. Bonds21

About tert-butyl 2-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)acetate;tert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)acetic acid;iodoethane;2,2,2-trifluoroacetaldehyde

tert-butyl 2-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)acetate;tert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)acetic acid;iodoethane;2,2,2-trifluoroacetaldehyde (PubChem CID 158662295) has the molecular formula C75H97F6IN10O13 and a molecular weight of 1587.55 g/mol. Its IUPAC name is tert-butyl 2-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)acetate;tert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)acetic acid;iodoethane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nametert-butyl 2-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)acetate;tert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)acetic acid;iodoethane;2,2,2-trifluoroacetaldehyde
PubChem CID158662295
Molecular FormulaC75H97F6IN10O13
Molecular Weight1587.55 g/mol
Exact Mass1586.62
IUPAC Nametert-butyl 2-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)acetate;tert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)acetic acid;iodoethane;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)Cn1[nH]c(=O)c2c1CCCC2.CCI.CCOc1nn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1CCCC2.CCOc1nn(CC(=O)O)c2c1CCCC2.CCOc1nn(CC(=O)OC(C)(C)C)c2c1CCCC2.O=CC(F)(F)F
InChIInChI=1S/C32H31F3N4O3.C15H24N2O3.C13H20N2O3.C11H16N2O3.C2HF3O.C2H5I/c1-2-42-32-26-6-3-4-8-29(26)39(38-32)18-24(40)15-21(12-19-13-22(33)17-23(34)14-19)30-25(7-5-11-37-30)20-9-10-28(35)27(16-20)31(36)41;1-5-19-14-11-8-6-7-9-12(11)17(16-14)10-13(18)20-15(2,3)4;1-13(2,3)18-11(16)8-15-10-7-5-4-6-9(10)12(17)14-15;1-2-16-11-8-5-3-4-6-9(8)13(12-11)7-10(14)15;3-2(4,5)1-6;1-2-3/h5,7,9-11,13-14,16-17,21H,2-4,6,8,12,15,18H2,1H3,(H2,36,41);5-10H2,1-4H3;4-8H2,1-3H3,(H,14,17);2-7H2,1H3,(H,14,15);1H;2H2,1H3/t21-;;;;;/m1...../s1
InChIKeyICXFYVHFICBUIL-RPDSBUJNSA-N
XLogP13.06
TPSA298.96 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001587.55
LogP ≤ 513.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl 2-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)acetate;tert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)acetic acid;iodoethane;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

tert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate;tert-butyl 2-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]acetate;2-(chloromethyl)pyrimidine;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;2-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]acetic acid;2,2,2-trifluoroacetaldehyde;hydrochloride
CID 158978481
[5-(3-carbamoyl-4-fluorophenyl)-6-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-pyridinyl] acetate;5-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 159847760
tert-butyl 2-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)acetate;tert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-ethoxy-2,3,4,5,6,7-hexahydroindazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)acetic acid;methane
CID 158411639
tert-butyl 2-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)acetate;tert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)acetic acid
CID 161065989
tert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate;tert-butyl 2-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]acetate;2-(chloromethyl)pyrimidine;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]acetic acid;hydrochloride
CID 161111184

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)acetate;tert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)acetic acid;iodoethane;2,2,2-trifluoroacetaldehyde?
The IUPAC name of tert-butyl 2-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)acetate;tert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)acetic acid;iodoethane;2,2,2-trifluoroacetaldehyde (CID 158662295) is tert-butyl 2-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)acetate;tert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)acetic acid;iodoethane;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for tert-butyl 2-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)acetate;tert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)acetic acid;iodoethane;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for tert-butyl 2-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)acetate;tert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)acetic acid;iodoethane;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)Cn1[nH]c(=O)c2c1CCCC2.CCI.CCOc1nn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1CCCC2.CCOc1nn(CC(=O)O)c2c1CCCC2.CCOc1nn(CC(=O)OC(C)(C)C)c2c1CCCC2.O=CC(F)(F)F.
What is the InChIKey of tert-butyl 2-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)acetate;tert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)acetic acid;iodoethane;2,2,2-trifluoroacetaldehyde?
The InChIKey is ICXFYVHFICBUIL-RPDSBUJNSA-N. The full InChI is InChI=1S/C32H31F3N4O3.C15H24N2O3.C13H20N2O3.C11H16N2O3.C2HF3O.C2H5I/c1-2-42-32-26-6-3-4-8-29(26)39(38-32)18-24(40)15-21(12-19-13-22(33)17-23(34)14-19)30-25(7-5-11-37-30)20-9-10-28(35)27(16-20)31(36)41;1-5-19-14-11-8-6-7-9-12(11)17(16-14)10-13(18)20-15(2,3)4;1-13(2,3)18-11(16)8-15-10-7-5-4-6-9(10)12(17)14-15;1-2-16-11-8-5-3-4-6-9(8)13(12-11)7-10(14)15;3-2(4,5)1-6;1-2-3/h5,7,9-11,13-14,16-17,21H,2-4,6,8,12,15,18H2,1H3,(H2,36,41);5-10H2,1-4H3;4-8H2,1-3H3,(H,14,17);2-7H2,1H3,(H,14,15);1H;2H2,1H3/t21-;;;;;/m1...../s1.
What are the key properties of tert-butyl 2-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)acetate;tert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)acetic acid;iodoethane;2,2,2-trifluoroacetaldehyde?
tert-butyl 2-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)acetate;tert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)acetic acid;iodoethane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1587.55 g/mol, XLogP of 13.06, 21 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)acetate;tert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-(3-ethoxy-4,5,6,7-tetrahydroindazol-1-yl)acetic acid;iodoethane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158662295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).