6-bromo-N-(2-fluoro-3-pyridinyl)-3-propan-2-ylimidazo[4,5-c]pyridin-4-amine;6'-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-piperidin-1-ylcyclobutyl)spiro[cyclohexane-1,3'-indole]-2'-one;1'-(3-piperidin-1-ylcyclobutyl)-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclohexane-1,3'-indole]-2'-one

C78H96BBrF2N14O4 — CID 157118679

About 6-bromo-N-(2-fluoro-3-pyridinyl)-3-propan-2-ylimidazo[4,5-c]pyridin-4-amine;6'-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-piperidin-1-ylcyclobutyl)spiro[cyclohexane-1,3'-indole]-2'-one;1'-(3-piperidin-1-ylcyclobutyl)-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclohexane-1,3'-indole]-2'-one

6-bromo-N-(2-fluoro-3-pyridinyl)-3-propan-2-ylimidazo[4,5-c]pyridin-4-amine;6'-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-piperidin-1-ylcyclobutyl)spiro[cyclohexane-1,3'-indole]-2'-one;1'-(3-piperidin-1-ylcyclobutyl)-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclohexane-1,3'-indole]-2'-one (PubChem CID 157118679) has the molecular formula C78H96BBrF2N14O4 and a molecular weight of 1422.43 g/mol. Its IUPAC name is 6-bromo-N-(2-fluoro-3-pyridinyl)-3-propan-2-ylimidazo[4,5-c]pyridin-4-amine;6'-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-piperidin-1-ylcyclobutyl)spiro[cyclohexane-1,3'-indole]-2'-one;1'-(3-piperidin-1-ylcyclobutyl)-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclohexane-1,3'-indole]-2'-one.

Molecular Properties

• Compound Name: 6-bromo-N-(2-fluoro-3-pyridinyl)-3-propan-2-ylimidazo[4,5-c]pyridin-4-amine;6'-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-piperidin-1-ylcyclobutyl)spiro[cyclohexane-1,3'-indole]-2'-one;1'-(3-piperidin-1-ylcyclobutyl)-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclohexane-1,3'-indole]-2'-one
• PubChem CID: 157118679
• Molecular Formula: C78H96BBrF2N14O4
• Molecular Weight: 1422.43 g/mol
• Exact Mass: 1420.70
• IUPAC Name: 6-bromo-N-(2-fluoro-3-pyridinyl)-3-propan-2-ylimidazo[4,5-c]pyridin-4-amine;6'-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-piperidin-1-ylcyclobutyl)spiro[cyclohexane-1,3'-indole]-2'-one;1'-(3-piperidin-1-ylcyclobutyl)-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclohexane-1,3'-indole]-2'-one
• SMILES: CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCCCC3)nc(Nc3ccncc3F)c21.CC(C)n1cnc2cc(Br)nc(Nc3cccnc3F)c21.CC1(C)OB(c2ccc3c(c2)N(C2CC(N4CCCCC4)C2)C(=O)C32CCCCC2)OC1(C)C
• InChI: InChI=1S/C36H42FN7O.C28H41BN2O3.C14H13BrFN5/c1-23(2)43-22-39-31-20-30(41-34(33(31)43)40-29-11-14-38-21-28(29)37)24-9-10-27-32(17-24)44(35(45)36(27)12-5-3-6-13-36)26-18-25(19-26)42-15-7-4-8-16-42;1-26(2)27(3,4)34-29(33-26)20-11-12-23-24(17-20)31(25(32)28(23)13-7-5-8-14-28)22-18-21(19-22)30-15-9-6-10-16-30;1-8(2)21-7-18-10-6-11(15)20-14(12(10)21)19-9-4-3-5-17-13(9)16/h9-11,14,17,20-23,25-26H,3-8,12-13,15-16,18-19H2,1-2H3,(H,38,40,41);11-12,17,21-22H,5-10,13-16,18-19H2,1-4H3;3-8H,1-2H3,(H,19,20)
• InChIKey: AHRVQHVKATZVPJ-UHFFFAOYSA-N
• XLogP: 16.13
• TPSA: 176.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1422.43
LogP ≤ 5	16.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(2-fluoro-3-pyridinyl)-3-propan-2-ylimidazo[4,5-c]pyridin-4-amine;6'-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-piperidin-1-ylcyclobutyl)spiro[cyclohexane-1,3'-indole]-2'-one;1'-(3-piperidin-1-ylcyclobutyl)-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclohexane-1,3'-indole]-2'-one?

The IUPAC name of 6-bromo-N-(2-fluoro-3-pyridinyl)-3-propan-2-ylimidazo[4,5-c]pyridin-4-amine;6'-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-piperidin-1-ylcyclobutyl)spiro[cyclohexane-1,3'-indole]-2'-one;1'-(3-piperidin-1-ylcyclobutyl)-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclohexane-1,3'-indole]-2'-one (CID 157118679) is 6-bromo-N-(2-fluoro-3-pyridinyl)-3-propan-2-ylimidazo[4,5-c]pyridin-4-amine;6'-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-piperidin-1-ylcyclobutyl)spiro[cyclohexane-1,3'-indole]-2'-one;1'-(3-piperidin-1-ylcyclobutyl)-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclohexane-1,3'-indole]-2'-one.

What is the SMILES notation for 6-bromo-N-(2-fluoro-3-pyridinyl)-3-propan-2-ylimidazo[4,5-c]pyridin-4-amine;6'-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-piperidin-1-ylcyclobutyl)spiro[cyclohexane-1,3'-indole]-2'-one;1'-(3-piperidin-1-ylcyclobutyl)-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclohexane-1,3'-indole]-2'-one?

The canonical SMILES for 6-bromo-N-(2-fluoro-3-pyridinyl)-3-propan-2-ylimidazo[4,5-c]pyridin-4-amine;6'-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-piperidin-1-ylcyclobutyl)spiro[cyclohexane-1,3'-indole]-2'-one;1'-(3-piperidin-1-ylcyclobutyl)-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclohexane-1,3'-indole]-2'-one is CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCCCC3)nc(Nc3ccncc3F)c21.CC(C)n1cnc2cc(Br)nc(Nc3cccnc3F)c21.CC1(C)OB(c2ccc3c(c2)N(C2CC(N4CCCCC4)C2)C(=O)C32CCCCC2)OC1(C)C.

What is the InChIKey of 6-bromo-N-(2-fluoro-3-pyridinyl)-3-propan-2-ylimidazo[4,5-c]pyridin-4-amine;6'-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-piperidin-1-ylcyclobutyl)spiro[cyclohexane-1,3'-indole]-2'-one;1'-(3-piperidin-1-ylcyclobutyl)-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclohexane-1,3'-indole]-2'-one?

The InChIKey is AHRVQHVKATZVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42FN7O.C28H41BN2O3.C14H13BrFN5/c1-23(2)43-22-39-31-20-30(41-34(33(31)43)40-29-11-14-38-21-28(29)37)24-9-10-27-32(17-24)44(35(45)36(27)12-5-3-6-13-36)26-18-25(19-26)42-15-7-4-8-16-42;1-26(2)27(3,4)34-29(33-26)20-11-12-23-24(17-20)31(25(32)28(23)13-7-5-8-14-28)22-18-21(19-22)30-15-9-6-10-16-30;1-8(2)21-7-18-10-6-11(15)20-14(12(10)21)19-9-4-3-5-17-13(9)16/h9-11,14,17,20-23,25-26H,3-8,12-13,15-16,18-19H2,1-2H3,(H,38,40,41);11-12,17,21-22H,5-10,13-16,18-19H2,1-4H3;3-8H,1-2H3,(H,19,20).

What are the key properties of 6-bromo-N-(2-fluoro-3-pyridinyl)-3-propan-2-ylimidazo[4,5-c]pyridin-4-amine;6'-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-piperidin-1-ylcyclobutyl)spiro[cyclohexane-1,3'-indole]-2'-one;1'-(3-piperidin-1-ylcyclobutyl)-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclohexane-1,3'-indole]-2'-one?

6-bromo-N-(2-fluoro-3-pyridinyl)-3-propan-2-ylimidazo[4,5-c]pyridin-4-amine;6'-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-piperidin-1-ylcyclobutyl)spiro[cyclohexane-1,3'-indole]-2'-one;1'-(3-piperidin-1-ylcyclobutyl)-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclohexane-1,3'-indole]-2'-one has a molecular weight of 1422.43 g/mol, XLogP of 16.13, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N-(2-fluoro-3-pyridinyl)-3-propan-2-ylimidazo[4,5-c]pyridin-4-amine;6'-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-piperidin-1-ylcyclobutyl)spiro[cyclohexane-1,3'-indole]-2'-one;1'-(3-piperidin-1-ylcyclobutyl)-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclohexane-1,3'-indole]-2'-one is sourced from PubChem (CID 157118679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).