(2S,4R)-1-[2-(3-acetyl-5-pyridin-3-ylindol-1-yl)acetyl]-4-fluoro-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide;1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide

C80H68BrF7N18O10 — CID 160534892

About (2S,4R)-1-[2-(3-acetyl-5-pyridin-3-ylindol-1-yl)acetyl]-4-fluoro-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide;1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide

(2S,4R)-1-[2-(3-acetyl-5-pyridin-3-ylindol-1-yl)acetyl]-4-fluoro-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide;1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide (PubChem CID 160534892) has the molecular formula C80H68BrF7N18O10 and a molecular weight of 1654.43 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-pyridin-3-ylindol-1-yl)acetyl]-4-fluoro-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide;1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-(3-acetyl-5-pyridin-3-ylindol-1-yl)acetyl]-4-fluoro-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide;1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide
• PubChem CID: 160534892
• Molecular Formula: C80H68BrF7N18O10
• Molecular Weight: 1654.43 g/mol
• Exact Mass: 1652.44
• IUPAC Name: (2S,4R)-1-[2-(3-acetyl-5-pyridin-3-ylindol-1-yl)acetyl]-4-fluoro-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide;1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2ccccn2)c2ccc(-c3cccnc3)cc12.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cccnc3)cc12.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(-c3cccnc3)cc12
• InChI: InChI=1S/C28H26FN5O3.C27H21F5N6O4.C25H21BrFN7O3/c1-18(35)24-16-33(25-8-7-19(11-23(24)25)20-5-4-9-30-13-20)17-27(36)34-15-21(29)12-26(34)28(37)32-14-22-6-2-3-10-31-22;28-16-10-20(26(41)35-18-4-1-5-21(23(18)29)42-27(30,31)32)37(12-16)22(39)13-38-19-7-6-14(15-3-2-8-34-11-15)9-17(19)24(36-38)25(33)40;26-20-4-1-5-21(30-20)31-25(37)19-10-16(27)12-33(19)22(35)13-34-18-7-6-14(15-3-2-8-29-11-15)9-17(18)23(32-34)24(28)36/h2-11,13,16,21,26H,12,14-15,17H2,1H3,(H,32,37);1-9,11,16,20H,10,12-13H2,(H2,33,40)(H,35,41);1-9,11,16,19H,10,12-13H2,(H2,28,36)(H,30,31,37)/t21-,26+;16-,20+;16-,19+/m111/s1
• InChIKey: QWAHYVUWKBFBJQ-JJVYGODMSA-N
• XLogP: 10.30
• TPSA: 365.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1654.43
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

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-pyridin-3-ylindol-1-yl)acetyl]-4-fluoro-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide;1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide?

The IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyridin-3-ylindol-1-yl)acetyl]-4-fluoro-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide;1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide (CID 160534892) is (2S,4R)-1-[2-(3-acetyl-5-pyridin-3-ylindol-1-yl)acetyl]-4-fluoro-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide;1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-(3-acetyl-5-pyridin-3-ylindol-1-yl)acetyl]-4-fluoro-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide;1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-5-pyridin-3-ylindol-1-yl)acetyl]-4-fluoro-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide;1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2ccccn2)c2ccc(-c3cccnc3)cc12.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cccnc3)cc12.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(-c3cccnc3)cc12.

What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-5-pyridin-3-ylindol-1-yl)acetyl]-4-fluoro-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide;1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide?

The InChIKey is QWAHYVUWKBFBJQ-JJVYGODMSA-N. The full InChI is InChI=1S/C28H26FN5O3.C27H21F5N6O4.C25H21BrFN7O3/c1-18(35)24-16-33(25-8-7-19(11-23(24)25)20-5-4-9-30-13-20)17-27(36)34-15-21(29)12-26(34)28(37)32-14-22-6-2-3-10-31-22;28-16-10-20(26(41)35-18-4-1-5-21(23(18)29)42-27(30,31)32)37(12-16)22(39)13-38-19-7-6-14(15-3-2-8-34-11-15)9-17(19)24(36-38)25(33)40;26-20-4-1-5-21(30-20)31-25(37)19-10-16(27)12-33(19)22(35)13-34-18-7-6-14(15-3-2-8-29-11-15)9-17(18)23(32-34)24(28)36/h2-11,13,16,21,26H,12,14-15,17H2,1H3,(H,32,37);1-9,11,16,20H,10,12-13H2,(H2,33,40)(H,35,41);1-9,11,16,19H,10,12-13H2,(H2,28,36)(H,30,31,37)/t21-,26+;16-,20+;16-,19+/m111/s1.

What are the key properties of (2S,4R)-1-[2-(3-acetyl-5-pyridin-3-ylindol-1-yl)acetyl]-4-fluoro-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide;1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide?

(2S,4R)-1-[2-(3-acetyl-5-pyridin-3-ylindol-1-yl)acetyl]-4-fluoro-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide;1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide has a molecular weight of 1654.43 g/mol, XLogP of 10.30, 20 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-(3-acetyl-5-pyridin-3-ylindol-1-yl)acetyl]-4-fluoro-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide;1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide is sourced from PubChem (CID 160534892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).