(2S,4R)-1-[2-[3-acetyl-5-(3-methylimidazo[4,5-b]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-5-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C113H95Br3ClF4N31O12 — CID 160687330

About (2S,4R)-1-[2-[3-acetyl-5-(3-methylimidazo[4,5-b]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-5-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(3-methylimidazo[4,5-b]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-5-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 160687330) has the molecular formula C113H95Br3ClF4N31O12 and a molecular weight of 2430.36 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(3-methylimidazo[4,5-b]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-5-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-5-(3-methylimidazo[4,5-b]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-5-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 160687330
• Molecular Formula: C113H95Br3ClF4N31O12
• Molecular Weight: 2430.36 g/mol
• Exact Mass: 2425.50
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(3-methylimidazo[4,5-b]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-5-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3ccn4nccc4n3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc4c(c3)ncn4C)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc4cc(C)nn4c3)cc12.CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(-c3cnc4ccnn4c3)cc12
• InChI: InChI=1S/C30H25ClFN7O3.2C28H24BrFN8O3.C27H22BrFN8O3/c1-16(40)29-21-9-17(20-13-33-26-7-8-35-38(26)14-20)5-6-23(21)37(36-29)15-27(41)39-24-10-19(24)11-25(39)30(42)34-12-18-3-2-4-22(31)28(18)32;1-15(39)26-19-8-16(17-9-20-27(31-11-17)36(2)14-32-20)6-7-21(19)38(35-26)13-25(40)37-12-18(30)10-22(37)28(41)34-24-5-3-4-23(29)33-24;1-15-8-25-31-11-18(12-38(25)34-15)17-6-7-21-20(9-17)27(16(2)39)35-37(21)14-26(40)36-13-19(30)10-22(36)28(41)33-24-5-3-4-23(29)32-24;1-15(38)26-18-11-16(19-8-10-36-24(31-19)7-9-30-36)5-6-20(18)37(34-26)14-25(39)35-13-17(29)12-21(35)27(40)33-23-4-2-3-22(28)32-23/h2-9,13-14,19,24-25H,10-12,15H2,1H3,(H,34,42);3-9,11,14,18,22H,10,12-13H2,1-2H3,(H,33,34,41);3-9,11-12,19,22H,10,13-14H2,1-2H3,(H,32,33,41);2-11,17,21H,12-14H2,1H3,(H,32,33,40)/t19-,24-,25+;18-,22+;19-,22+;17-,21+/m1111/s1
• InChIKey: ROXYZIAWFQHPMW-SXTLFZFASA-N
• XLogP: 15.65
• TPSA: 497.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 25
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2430.36
LogP ≤ 5	15.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(3-methylimidazo[4,5-b]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-5-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(3-methylimidazo[4,5-b]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-5-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 160687330) is (2S,4R)-1-[2-[3-acetyl-5-(3-methylimidazo[4,5-b]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-5-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(3-methylimidazo[4,5-b]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-5-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(3-methylimidazo[4,5-b]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-5-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3ccn4nccc4n3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc4c(c3)ncn4C)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc4cc(C)nn4c3)cc12.CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(-c3cnc4ccnn4c3)cc12.

What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(3-methylimidazo[4,5-b]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-5-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is ROXYZIAWFQHPMW-SXTLFZFASA-N. The full InChI is InChI=1S/C30H25ClFN7O3.2C28H24BrFN8O3.C27H22BrFN8O3/c1-16(40)29-21-9-17(20-13-33-26-7-8-35-38(26)14-20)5-6-23(21)37(36-29)15-27(41)39-24-10-19(24)11-25(39)30(42)34-12-18-3-2-4-22(31)28(18)32;1-15(39)26-19-8-16(17-9-20-27(31-11-17)36(2)14-32-20)6-7-21(19)38(35-26)13-25(40)37-12-18(30)10-22(37)28(41)34-24-5-3-4-23(29)33-24;1-15-8-25-31-11-18(12-38(25)34-15)17-6-7-21-20(9-17)27(16(2)39)35-37(21)14-26(40)36-13-19(30)10-22(36)28(41)33-24-5-3-4-23(29)32-24;1-15(38)26-18-11-16(19-8-10-36-24(31-19)7-9-30-36)5-6-20(18)37(34-26)14-25(39)35-13-17(29)12-21(35)27(40)33-23-4-2-3-22(28)32-23/h2-9,13-14,19,24-25H,10-12,15H2,1H3,(H,34,42);3-9,11,14,18,22H,10,12-13H2,1-2H3,(H,33,34,41);3-9,11-12,19,22H,10,13-14H2,1-2H3,(H,32,33,41);2-11,17,21H,12-14H2,1H3,(H,32,33,40)/t19-,24-,25+;18-,22+;19-,22+;17-,21+/m1111/s1.

What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(3-methylimidazo[4,5-b]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-5-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(2S,4R)-1-[2-[3-acetyl-5-(3-methylimidazo[4,5-b]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-5-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 2430.36 g/mol, XLogP of 15.65, 25 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-5-(3-methylimidazo[4,5-b]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-5-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 160687330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).