1-bromo-4-fluorobenzene;tert-butyl 8-(5-bromo-2-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 8-[5-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate;4-[6-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one

C140H174BBr2FN22O18S3 — CID 163575264

About 1-bromo-4-fluorobenzene;tert-butyl 8-(5-bromo-2-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 8-[5-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate;4-[6-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one

1-bromo-4-fluorobenzene;tert-butyl 8-(5-bromo-2-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 8-[5-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate;4-[6-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one (PubChem CID 163575264) has the molecular formula C140H174BBr2FN22O18S3 and a molecular weight of 2738.89 g/mol. Its IUPAC name is 1-bromo-4-fluorobenzene;tert-butyl 8-(5-bromo-2-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 8-[5-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate;4-[6-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

• Compound Name: 1-bromo-4-fluorobenzene;tert-butyl 8-(5-bromo-2-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 8-[5-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate;4-[6-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one
• PubChem CID: 163575264
• Molecular Formula: C140H174BBr2FN22O18S3
• Molecular Weight: 2738.89 g/mol
• Exact Mass: 2735.10
• IUPAC Name: 1-bromo-4-fluorobenzene;tert-butyl 8-(5-bromo-2-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 8-[5-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate;4-[6-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one
• SMILES: CC(C)(C)OC(=O)N1CCC2(CCN(c3ccc(Br)cn3)CC2)C1.CC(C)(C)OC(=O)N1CCC2(CCNCC2)C1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc(N5CCC6(CCN(C(=O)OC(C)(C)C)C6)CC5)nc4)cn(C)c(=O)c32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc(N5CCC6(CCNC6)CC5)nc4)cn(C)c(=O)c32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(B4OC(C)(C)C(C)(C)O4)cn(C)c(=O)c32)cc1.Cn1cc(-c2ccc(N3CCC4(CCNC4)CC3)nc2)c2cc[nH]c2c1=O.Fc1ccc(Br)cc1
• InChI: InChI=1S/C33H39N5O5S.C28H31N5O3S.C21H25BN2O5S.C21H25N5O.C18H26BrN3O2.C13H24N2O2.C6H4BrF/c1-23-6-9-25(10-7-23)44(41,42)38-16-12-26-27(21-35(5)30(39)29(26)38)24-8-11-28(34-20-24)36-17-13-33(14-18-36)15-19-37(22-33)31(40)43-32(2,3)4;1-20-3-6-22(7-4-20)37(35,36)33-14-9-23-24(18-31(2)27(34)26(23)33)21-5-8-25(30-17-21)32-15-11-28(12-16-32)10-13-29-19-28;1-14-7-9-15(10-8-14)30(26,27)24-12-11-16-17(13-23(6)19(25)18(16)24)22-28-20(2,3)21(4,5)29-22;1-25-13-17(16-4-8-23-19(16)20(25)27)15-2-3-18(24-12-15)26-10-6-21(7-11-26)5-9-22-14-21;1-17(2,3)24-16(23)22-11-8-18(13-22)6-9-21(10-7-18)15-5-4-14(19)12-20-15;1-12(2,3)17-11(16)15-9-6-13(10-15)4-7-14-8-5-13;7-5-1-3-6(8)4-2-5/h6-12,16,20-21H,13-15,17-19,22H2,1-5H3;3-9,14,17-18,29H,10-13,15-16,19H2,1-2H3;7-13H,1-6H3;2-4,8,12-13,22-23H,5-7,9-11,14H2,1H3;4-5,12H,6-11,13H2,1-3H3;14H,4-10H2,1-3H3;1-4H
• InChIKey: GCWPJDVJFQGQBA-UHFFFAOYSA-N
• XLogP: 22.05
• TPSA: 428.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 36
• Rotatable Bonds: 14
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2738.89
LogP ≤ 5	22.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-fluorobenzene;tert-butyl 8-(5-bromo-2-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 8-[5-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate;4-[6-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one?

The IUPAC name of 1-bromo-4-fluorobenzene;tert-butyl 8-(5-bromo-2-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 8-[5-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate;4-[6-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one (CID 163575264) is 1-bromo-4-fluorobenzene;tert-butyl 8-(5-bromo-2-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 8-[5-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate;4-[6-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one.

What is the SMILES notation for 1-bromo-4-fluorobenzene;tert-butyl 8-(5-bromo-2-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 8-[5-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate;4-[6-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one?

The canonical SMILES for 1-bromo-4-fluorobenzene;tert-butyl 8-(5-bromo-2-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 8-[5-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate;4-[6-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one is CC(C)(C)OC(=O)N1CCC2(CCN(c3ccc(Br)cn3)CC2)C1.CC(C)(C)OC(=O)N1CCC2(CCNCC2)C1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc(N5CCC6(CCN(C(=O)OC(C)(C)C)C6)CC5)nc4)cn(C)c(=O)c32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc(N5CCC6(CCNC6)CC5)nc4)cn(C)c(=O)c32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(B4OC(C)(C)C(C)(C)O4)cn(C)c(=O)c32)cc1.Cn1cc(-c2ccc(N3CCC4(CCNC4)CC3)nc2)c2cc[nH]c2c1=O.Fc1ccc(Br)cc1.

What is the InChIKey of 1-bromo-4-fluorobenzene;tert-butyl 8-(5-bromo-2-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 8-[5-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate;4-[6-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one?

The InChIKey is GCWPJDVJFQGQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O5S.C28H31N5O3S.C21H25BN2O5S.C21H25N5O.C18H26BrN3O2.C13H24N2O2.C6H4BrF/c1-23-6-9-25(10-7-23)44(41,42)38-16-12-26-27(21-35(5)30(39)29(26)38)24-8-11-28(34-20-24)36-17-13-33(14-18-36)15-19-37(22-33)31(40)43-32(2,3)4;1-20-3-6-22(7-4-20)37(35,36)33-14-9-23-24(18-31(2)27(34)26(23)33)21-5-8-25(30-17-21)32-15-11-28(12-16-32)10-13-29-19-28;1-14-7-9-15(10-8-14)30(26,27)24-12-11-16-17(13-23(6)19(25)18(16)24)22-28-20(2,3)21(4,5)29-22;1-25-13-17(16-4-8-23-19(16)20(25)27)15-2-3-18(24-12-15)26-10-6-21(7-11-26)5-9-22-14-21;1-17(2,3)24-16(23)22-11-8-18(13-22)6-9-21(10-7-18)15-5-4-14(19)12-20-15;1-12(2,3)17-11(16)15-9-6-13(10-15)4-7-14-8-5-13;7-5-1-3-6(8)4-2-5/h6-12,16,20-21H,13-15,17-19,22H2,1-5H3;3-9,14,17-18,29H,10-13,15-16,19H2,1-2H3;7-13H,1-6H3;2-4,8,12-13,22-23H,5-7,9-11,14H2,1H3;4-5,12H,6-11,13H2,1-3H3;14H,4-10H2,1-3H3;1-4H.

What are the key properties of 1-bromo-4-fluorobenzene;tert-butyl 8-(5-bromo-2-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 8-[5-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate;4-[6-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one?

1-bromo-4-fluorobenzene;tert-butyl 8-(5-bromo-2-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 8-[5-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate;4-[6-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 2738.89 g/mol, XLogP of 22.05, 14 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-4-fluorobenzene;tert-butyl 8-(5-bromo-2-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 8-[5-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate;4-[6-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 163575264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).