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

C71H91F3N10O12 — CID 161065989

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

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 (PubChem CID 161065989) has the molecular formula C71H91F3N10O12 and a molecular weight of 1333.56 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 161065989
• Molecular Formula: C71H91F3N10O12
• Molecular Weight: 1333.56 g/mol
• Exact Mass: 1332.68
• IUPAC Name: 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
• SMILES: CC(C)(C)OC(=O)Cn1[nH]c(=O)c2c1CCCC2.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
• InChI: InChI=1S/C32H31F3N4O3.C15H24N2O3.C13H20N2O3.C11H16N2O3/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/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)/t21-;;;/m1.../s1
• InChIKey: UEAJWLLPWHMLPW-RFCADEKQSA-N
• XLogP: 10.87
• TPSA: 281.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1333.56
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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?

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 (CID 161065989) 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.

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?

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 is CC(C)(C)OC(=O)Cn1[nH]c(=O)c2c1CCCC2.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.

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?

The InChIKey is UEAJWLLPWHMLPW-RFCADEKQSA-N. The full InChI is InChI=1S/C32H31F3N4O3.C15H24N2O3.C13H20N2O3.C11H16N2O3/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/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)/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?

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 has a molecular weight of 1333.56 g/mol, XLogP of 10.87, 21 rotatable bonds, 3 hydrogen bond donors, and 19 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 is sourced from PubChem (CID 161065989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).