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

C85H97Cl2F3N18O12 — CID 161111184

About 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

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 (PubChem CID 161111184) has the molecular formula C85H97Cl2F3N18O12 and a molecular weight of 1690.72 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 161111184
• Molecular Formula: C85H97Cl2F3N18O12
• Molecular Weight: 1690.72 g/mol
• Exact Mass: 1688.69
• IUPAC Name: 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
• SMILES: CC(C)(C)OC(=O)Cn1[nH]c(=O)c2c1CCCC2.CC(C)(C)OC(=O)Cn1nc(OCc2ncccn2)c2c1CCCC2.Cl.ClCc1ncccn1.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(OCc3ncccn3)c3c2CCCC3)Cc2cc(F)cc(F)c2)ccc1F.O=C(O)Cn1nc(OCc2ncccn2)c2c1CCCC2
• InChI: InChI=1S/C35H31F3N6O3.C18H24N4O3.C14H16N4O3.C13H20N2O3.C5H5ClN2.ClH/c36-24-14-21(15-25(37)18-24)13-23(33-27(6-3-10-42-33)22-8-9-30(38)29(17-22)34(39)46)16-26(45)19-44-31-7-2-1-5-28(31)35(43-44)47-20-32-40-11-4-12-41-32;1-18(2,3)25-16(23)11-22-14-8-5-4-7-13(14)17(21-22)24-12-15-19-9-6-10-20-15;19-13(20)8-18-11-5-2-1-4-10(11)14(17-18)21-9-12-15-6-3-7-16-12;1-13(2,3)18-11(16)8-15-10-7-5-4-6-9(10)12(17)14-15;6-4-5-7-2-1-3-8-5;/h3-4,6,8-12,14-15,17-18,23H,1-2,5,7,13,16,19-20H2,(H2,39,46);6,9-10H,4-5,7-8,11-12H2,1-3H3;3,6-7H,1-2,4-5,8-9H2,(H,19,20);4-8H2,1-3H3,(H,14,17);1-3H,4H2;1H/t23-;;;;;/m1...../s1
• InChIKey: OPMNGOSFGGZEMQ-LRBLJGQSSA-N
• XLogP: 12.42
• TPSA: 385.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 25
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1690.72
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)OC(=O)Cn1[nH]c(=O)c2c1CCCC2.CC(C)(C)OC(=O)Cn1nc(OCc2ncccn2)c2c1CCCC2.Cl.ClCc1ncccn1.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(OCc3ncccn3)c3c2CCCC3)Cc2cc(F)cc(F)c2)ccc1F.O=C(O)Cn1nc(OCc2ncccn2)c2c1CCCC2.

What is the InChIKey of 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?

The InChIKey is OPMNGOSFGGZEMQ-LRBLJGQSSA-N. The full InChI is InChI=1S/C35H31F3N6O3.C18H24N4O3.C14H16N4O3.C13H20N2O3.C5H5ClN2.ClH/c36-24-14-21(15-25(37)18-24)13-23(33-27(6-3-10-42-33)22-8-9-30(38)29(17-22)34(39)46)16-26(45)19-44-31-7-2-1-5-28(31)35(43-44)47-20-32-40-11-4-12-41-32;1-18(2,3)25-16(23)11-22-14-8-5-4-7-13(14)17(21-22)24-12-15-19-9-6-10-20-15;19-13(20)8-18-11-5-2-1-4-10(11)14(17-18)21-9-12-15-6-3-7-16-12;1-13(2,3)18-11(16)8-15-10-7-5-4-6-9(10)12(17)14-15;6-4-5-7-2-1-3-8-5;/h3-4,6,8-12,14-15,17-18,23H,1-2,5,7,13,16,19-20H2,(H2,39,46);6,9-10H,4-5,7-8,11-12H2,1-3H3;3,6-7H,1-2,4-5,8-9H2,(H,19,20);4-8H2,1-3H3,(H,14,17);1-3H,4H2;1H/t23-;;;;;/m1...../s1.

What are the key properties of 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?

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 has a molecular weight of 1690.72 g/mol, XLogP of 12.42, 25 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 161111184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).