6-amino-2-methylpyridazin-3-one;4-bromo-1,2-difluorobenzene;tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate;tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine;6-[2-[4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidin-1-yl]-2-oxoethyl]-2-methylpyridazin-3-one

C87H108BrF13N10O11 — CID 161244723

About 6-amino-2-methylpyridazin-3-one;4-bromo-1,2-difluorobenzene;tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate;tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine;6-[2-[4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidin-1-yl]-2-oxoethyl]-2-methylpyridazin-3-one

6-amino-2-methylpyridazin-3-one;4-bromo-1,2-difluorobenzene;tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate;tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine;6-[2-[4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidin-1-yl]-2-oxoethyl]-2-methylpyridazin-3-one (PubChem CID 161244723) has the molecular formula C87H108BrF13N10O11 and a molecular weight of 1796.76 g/mol. Its IUPAC name is 6-amino-2-methylpyridazin-3-one;4-bromo-1,2-difluorobenzene;tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate;tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine;6-[2-[4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidin-1-yl]-2-oxoethyl]-2-methylpyridazin-3-one.

Molecular Properties

• Compound Name: 6-amino-2-methylpyridazin-3-one;4-bromo-1,2-difluorobenzene;tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate;tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine;6-[2-[4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidin-1-yl]-2-oxoethyl]-2-methylpyridazin-3-one
• PubChem CID: 161244723
• Molecular Formula: C87H108BrF13N10O11
• Molecular Weight: 1796.76 g/mol
• Exact Mass: 1794.72
• IUPAC Name: 6-amino-2-methylpyridazin-3-one;4-bromo-1,2-difluorobenzene;tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate;tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine;6-[2-[4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidin-1-yl]-2-oxoethyl]-2-methylpyridazin-3-one
• SMILES: CC(C)(C)OC(=O)N1CCC(F)(Cc2ccc(F)c(F)c2)CC1.CC(C)(C)OC(=O)N1CCC(O)(Cc2ccc(F)c(F)c2)CC1.CC(C)(C)OC(=O)N1CCC2(CC1)CO2.Cn1nc(CC(=O)N2CCC(F)(Cc3ccc(F)c(F)c3)CC2)ccc1=O.Cn1nc(N)ccc1=O.Fc1ccc(Br)cc1F.Fc1ccc(CC2(F)CCNCC2)cc1F
• InChI: InChI=1S/C19H20F3N3O2.C17H22F3NO2.C17H23F2NO3.C12H14F3N.C11H19NO3.C6H3BrF2.C5H7N3O/c1-24-17(26)5-3-14(23-24)11-18(27)25-8-6-19(22,7-9-25)12-13-2-4-15(20)16(21)10-13;1-16(2,3)23-15(22)21-8-6-17(20,7-9-21)11-12-4-5-13(18)14(19)10-12;1-16(2,3)23-15(21)20-8-6-17(22,7-9-20)11-12-4-5-13(18)14(19)10-12;13-10-2-1-9(7-11(10)14)8-12(15)3-5-16-6-4-12;1-10(2,3)15-9(13)12-6-4-11(5-7-12)8-14-11;7-4-1-2-5(8)6(9)3-4;1-8-5(9)3-2-4(6)7-8/h2-5,10H,6-9,11-12H2,1H3;4-5,10H,6-9,11H2,1-3H3;4-5,10,22H,6-9,11H2,1-3H3;1-2,7,16H,3-6,8H2;4-8H2,1-3H3;1-3H;2-3H,1H3,(H2,6,7)
• InChIKey: VAMBXWKVSICQPO-UHFFFAOYSA-N
• XLogP: 16.17
• TPSA: 249.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1796.76
LogP ≤ 5	16.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-methylpyridazin-3-one;4-bromo-1,2-difluorobenzene;tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate;tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine;6-[2-[4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidin-1-yl]-2-oxoethyl]-2-methylpyridazin-3-one?

The IUPAC name of 6-amino-2-methylpyridazin-3-one;4-bromo-1,2-difluorobenzene;tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate;tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine;6-[2-[4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidin-1-yl]-2-oxoethyl]-2-methylpyridazin-3-one (CID 161244723) is 6-amino-2-methylpyridazin-3-one;4-bromo-1,2-difluorobenzene;tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate;tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine;6-[2-[4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidin-1-yl]-2-oxoethyl]-2-methylpyridazin-3-one.

What is the SMILES notation for 6-amino-2-methylpyridazin-3-one;4-bromo-1,2-difluorobenzene;tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate;tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine;6-[2-[4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidin-1-yl]-2-oxoethyl]-2-methylpyridazin-3-one?

The canonical SMILES for 6-amino-2-methylpyridazin-3-one;4-bromo-1,2-difluorobenzene;tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate;tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine;6-[2-[4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidin-1-yl]-2-oxoethyl]-2-methylpyridazin-3-one is CC(C)(C)OC(=O)N1CCC(F)(Cc2ccc(F)c(F)c2)CC1.CC(C)(C)OC(=O)N1CCC(O)(Cc2ccc(F)c(F)c2)CC1.CC(C)(C)OC(=O)N1CCC2(CC1)CO2.Cn1nc(CC(=O)N2CCC(F)(Cc3ccc(F)c(F)c3)CC2)ccc1=O.Cn1nc(N)ccc1=O.Fc1ccc(Br)cc1F.Fc1ccc(CC2(F)CCNCC2)cc1F.

What is the InChIKey of 6-amino-2-methylpyridazin-3-one;4-bromo-1,2-difluorobenzene;tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate;tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine;6-[2-[4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidin-1-yl]-2-oxoethyl]-2-methylpyridazin-3-one?

The InChIKey is VAMBXWKVSICQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O2.C17H22F3NO2.C17H23F2NO3.C12H14F3N.C11H19NO3.C6H3BrF2.C5H7N3O/c1-24-17(26)5-3-14(23-24)11-18(27)25-8-6-19(22,7-9-25)12-13-2-4-15(20)16(21)10-13;1-16(2,3)23-15(22)21-8-6-17(20,7-9-21)11-12-4-5-13(18)14(19)10-12;1-16(2,3)23-15(21)20-8-6-17(22,7-9-20)11-12-4-5-13(18)14(19)10-12;13-10-2-1-9(7-11(10)14)8-12(15)3-5-16-6-4-12;1-10(2,3)15-9(13)12-6-4-11(5-7-12)8-14-11;7-4-1-2-5(8)6(9)3-4;1-8-5(9)3-2-4(6)7-8/h2-5,10H,6-9,11-12H2,1H3;4-5,10H,6-9,11H2,1-3H3;4-5,10,22H,6-9,11H2,1-3H3;1-2,7,16H,3-6,8H2;4-8H2,1-3H3;1-3H;2-3H,1H3,(H2,6,7).

What are the key properties of 6-amino-2-methylpyridazin-3-one;4-bromo-1,2-difluorobenzene;tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate;tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine;6-[2-[4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidin-1-yl]-2-oxoethyl]-2-methylpyridazin-3-one?

6-amino-2-methylpyridazin-3-one;4-bromo-1,2-difluorobenzene;tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate;tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine;6-[2-[4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidin-1-yl]-2-oxoethyl]-2-methylpyridazin-3-one has a molecular weight of 1796.76 g/mol, XLogP of 16.17, 10 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-methylpyridazin-3-one;4-bromo-1,2-difluorobenzene;tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate;tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine;6-[2-[4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidin-1-yl]-2-oxoethyl]-2-methylpyridazin-3-one is sourced from PubChem (CID 161244723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).