(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(5-carbamoyl-2-methylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propan-2-ylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C94H90Br2F2N22O10 — CID 158704504

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(5-carbamoyl-2-methylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propan-2-ylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(5-carbamoyl-2-methylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propan-2-ylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 158704504) has the molecular formula C94H90Br2F2N22O10 and a molecular weight of 1885.70 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(5-carbamoyl-2-methylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propan-2-ylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(5-carbamoyl-2-methylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propan-2-ylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 158704504
• Molecular Formula: C94H90Br2F2N22O10
• Molecular Weight: 1885.70 g/mol
• Exact Mass: 1882.55
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(5-carbamoyl-2-methylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propan-2-ylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cc(C(N)=O)ccc3C)c2F)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(NC(C)C)nc3)cc12.CCCNc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)cn1
• InChI: InChI=1S/C35H31F2N7O4.C30H30BrN7O3.C29H29BrN8O3/c1-18-7-8-22(34(38)47)12-26(18)25-5-4-6-28(32(25)37)41-35(48)30-13-24(36)16-43(30)31(46)17-44-29-10-9-21(23-14-39-20(3)40-15-23)11-27(29)33(42-44)19(2)45;1-3-9-32-30-33-13-20(14-34-30)18-7-8-23-21(10-18)22(17(2)39)15-37(23)16-28(40)38-24-11-19(24)12-25(38)29(41)36-27-6-4-5-26(31)35-27;1-15(2)33-29-31-12-19(13-32-29)17-7-8-21-20(9-17)27(16(3)39)36-37(21)14-26(40)38-22-10-18(22)11-23(38)28(41)35-25-6-4-5-24(30)34-25/h4-12,14-15,24,30H,13,16-17H2,1-3H3,(H2,38,47)(H,41,48);4-8,10,13-15,19,24-25H,3,9,11-12,16H2,1-2H3,(H,32,33,34)(H,35,36,41);4-9,12-13,15,18,22-23H,10-11,14H2,1-3H3,(H,31,32,33)(H,34,35,41)/t24-,30+;19-,24-,25+;18-,22-,23+/m111/s1
• InChIKey: IHYHTDVTNJJNOC-RGRVTPQRSA-N
• XLogP: 14.01
• TPSA: 410.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1885.70
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

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-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(5-carbamoyl-2-methylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propan-2-ylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(5-carbamoyl-2-methylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propan-2-ylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 158704504) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(5-carbamoyl-2-methylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propan-2-ylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(5-carbamoyl-2-methylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propan-2-ylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(5-carbamoyl-2-methylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propan-2-ylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cc(C(N)=O)ccc3C)c2F)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(NC(C)C)nc3)cc12.CCCNc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)cn1.

What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(5-carbamoyl-2-methylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propan-2-ylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is IHYHTDVTNJJNOC-RGRVTPQRSA-N. The full InChI is InChI=1S/C35H31F2N7O4.C30H30BrN7O3.C29H29BrN8O3/c1-18-7-8-22(34(38)47)12-26(18)25-5-4-6-28(32(25)37)41-35(48)30-13-24(36)16-43(30)31(46)17-44-29-10-9-21(23-14-39-20(3)40-15-23)11-27(29)33(42-44)19(2)45;1-3-9-32-30-33-13-20(14-34-30)18-7-8-23-21(10-18)22(17(2)39)15-37(23)16-28(40)38-24-11-19(24)12-25(38)29(41)36-27-6-4-5-26(31)35-27;1-15(2)33-29-31-12-19(13-32-29)17-7-8-21-20(9-17)27(16(3)39)36-37(21)14-26(40)38-22-10-18(22)11-23(38)28(41)35-25-6-4-5-24(30)34-25/h4-12,14-15,24,30H,13,16-17H2,1-3H3,(H2,38,47)(H,41,48);4-8,10,13-15,19,24-25H,3,9,11-12,16H2,1-2H3,(H,32,33,34)(H,35,36,41);4-9,12-13,15,18,22-23H,10-11,14H2,1-3H3,(H,31,32,33)(H,34,35,41)/t24-,30+;19-,24-,25+;18-,22-,23+/m111/s1.

What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(5-carbamoyl-2-methylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propan-2-ylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(5-carbamoyl-2-methylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propan-2-ylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 1885.70 g/mol, XLogP of 14.01, 25 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(5-carbamoyl-2-methylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propan-2-ylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 158704504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).