(2S,4R)-1-[2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-ethylpyrrolidin-3-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylate

C110H108Br3F3N28O14 — CID 158249629

About (2S,4R)-1-[2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-ethylpyrrolidin-3-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylate

(2S,4R)-1-[2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-ethylpyrrolidin-3-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylate (PubChem CID 158249629) has the molecular formula C110H108Br3F3N28O14 and a molecular weight of 2342.96 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-ethylpyrrolidin-3-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylate.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-ethylpyrrolidin-3-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylate
• PubChem CID: 158249629
• Molecular Formula: C110H108Br3F3N28O14
• Molecular Weight: 2342.96 g/mol
• Exact Mass: 2338.61
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-ethylpyrrolidin-3-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylate
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2c(C)cc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2cc(C)c(-c3cnc(C)nc3)cc12.CCN1CCC(NC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)C1.COC(=O)c1ccc(Br)nc1NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21
• InChI: InChI=1S/C28H25BrFN7O5.C28H33N7O3.2C27H25BrFN7O3/c1-14(38)25-20-8-16(17-10-31-15(2)32-11-17)4-6-21(20)37(35-25)13-24(39)36-12-18(30)9-22(36)27(40)34-26-19(28(41)42-3)5-7-23(29)33-26;1-4-33-8-7-21(14-33)31-28(38)25-11-19-10-24(19)35(25)26(37)15-34-23-6-5-18(20-12-29-17(3)30-13-20)9-22(23)27(32-34)16(2)36;1-14-7-21-20(9-19(14)17-10-30-16(3)31-11-17)26(15(2)37)34-36(21)13-25(38)35-12-18(29)8-22(35)27(39)33-24-6-4-5-23(28)32-24;1-14-7-17(18-10-30-16(3)31-11-18)8-20-25(15(2)37)34-36(26(14)20)13-24(38)35-12-19(29)9-21(35)27(39)33-23-6-4-5-22(28)32-23/h4-8,10-11,18,22H,9,12-13H2,1-3H3,(H,33,34,40);5-6,9,12-13,19,21,24-25H,4,7-8,10-11,14-15H2,1-3H3,(H,31,38);4-7,9-11,18,22H,8,12-13H2,1-3H3,(H,32,33,39);4-8,10-11,19,21H,9,12-13H2,1-3H3,(H,32,33,39)/t18-,22+;19-,21?,24-,25+;18-,22+;19-,21+/m1111/s1
• InChIKey: GGNZNBHVKIEYOC-DHVSNKPWSA-N
• XLogP: 13.83
• TPSA: 508.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 26
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2342.96
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

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-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-ethylpyrrolidin-3-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylate?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-ethylpyrrolidin-3-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylate (CID 158249629) is (2S,4R)-1-[2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-ethylpyrrolidin-3-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylate.

What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-ethylpyrrolidin-3-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylate?

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-ethylpyrrolidin-3-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylate is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2c(C)cc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2cc(C)c(-c3cnc(C)nc3)cc12.CCN1CCC(NC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)C1.COC(=O)c1ccc(Br)nc1NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21.

What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-ethylpyrrolidin-3-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylate?

The InChIKey is GGNZNBHVKIEYOC-DHVSNKPWSA-N. The full InChI is InChI=1S/C28H25BrFN7O5.C28H33N7O3.2C27H25BrFN7O3/c1-14(38)25-20-8-16(17-10-31-15(2)32-11-17)4-6-21(20)37(35-25)13-24(39)36-12-18(30)9-22(36)27(40)34-26-19(28(41)42-3)5-7-23(29)33-26;1-4-33-8-7-21(14-33)31-28(38)25-11-19-10-24(19)35(25)26(37)15-34-23-6-5-18(20-12-29-17(3)30-13-20)9-22(23)27(32-34)16(2)36;1-14-7-21-20(9-19(14)17-10-30-16(3)31-11-17)26(15(2)37)34-36(21)13-25(38)35-12-18(29)8-22(35)27(39)33-24-6-4-5-23(28)32-24;1-14-7-17(18-10-30-16(3)31-11-18)8-20-25(15(2)37)34-36(26(14)20)13-24(38)35-12-19(29)9-21(35)27(39)33-23-6-4-5-22(28)32-23/h4-8,10-11,18,22H,9,12-13H2,1-3H3,(H,33,34,40);5-6,9,12-13,19,21,24-25H,4,7-8,10-11,14-15H2,1-3H3,(H,31,38);4-7,9-11,18,22H,8,12-13H2,1-3H3,(H,32,33,39);4-8,10-11,19,21H,9,12-13H2,1-3H3,(H,32,33,39)/t18-,22+;19-,21?,24-,25+;18-,22+;19-,21+/m1111/s1.

What are the key properties of (2S,4R)-1-[2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-ethylpyrrolidin-3-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylate?

(2S,4R)-1-[2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-ethylpyrrolidin-3-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylate has a molecular weight of 2342.96 g/mol, XLogP of 13.83, 26 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-ethylpyrrolidin-3-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylate is sourced from PubChem (CID 158249629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).