1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(3-ethyl-6-methyl-2-pyridinyl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-[2-(2-oxopropyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetate

C87H83Br2F3N20O12 — CID 158922700

IUPAC1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(3-ethyl-6-methyl-2-pyridinyl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-[2-(2-oxopropyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetate
SMILESCC(=O)Cc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1.CCOC(=O)Cc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1.CCc1ccc(C)nc1CC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21
InChIInChI=1S/C30H31FN6O3.C29H27BrFN7O5.C28H25BrFN7O4/c1-5-20-7-6-17(2)34-25(20)12-28(39)27-11-23(31)15-36(27)29(40)16-37-26-9-8-21(22-13-32-19(4)33-14-22)10-24(26)30(35-37)18(3)38;1-3-43-27(41)11-25-32-12-18(13-33-25)17-7-8-21-20(9-17)28(16(2)39)36-38(21)15-26(40)37-14-19(31)10-22(37)29(42)35-24-6-4-5-23(30)34-24;1-15(38)8-25-31-11-18(12-32-25)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)34-24-5-3-4-23(29)33-24/h6-10,13-14,23,27H,5,11-12,15-16H2,1-4H3;4-9,12-13,19,22H,3,10-11,14-15H2,1-2H3,(H,34,35,42);3-7,9,11-12,19,22H,8,10,13-14H2,1-2H3,(H,33,34,41)/t23-,27+;2*19-,22+/m111/s1
InChIKeyJIAQGYVFTJTJDJ-MDSVPFMNSA-N
MW1817.55 g/mol
LogP11.12
Rot. Bonds25

About 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(3-ethyl-6-methyl-2-pyridinyl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-[2-(2-oxopropyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetate

1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(3-ethyl-6-methyl-2-pyridinyl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-[2-(2-oxopropyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetate (PubChem CID 158922700) has the molecular formula C87H83Br2F3N20O12 and a molecular weight of 1817.55 g/mol. Its IUPAC name is 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(3-ethyl-6-methyl-2-pyridinyl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-[2-(2-oxopropyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetate.

Molecular Properties

Compound Name1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(3-ethyl-6-methyl-2-pyridinyl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-[2-(2-oxopropyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetate
PubChem CID158922700
Molecular FormulaC87H83Br2F3N20O12
Molecular Weight1817.55 g/mol
Exact Mass1814.48
IUPAC Name1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(3-ethyl-6-methyl-2-pyridinyl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-[2-(2-oxopropyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetate
SMILESCC(=O)Cc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1.CCOC(=O)Cc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1.CCc1ccc(C)nc1CC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21
InChIInChI=1S/C30H31FN6O3.C29H27BrFN7O5.C28H25BrFN7O4/c1-5-20-7-6-17(2)34-25(20)12-28(39)27-11-23(31)15-36(27)29(40)16-37-26-9-8-21(22-13-32-19(4)33-14-22)10-24(26)30(35-37)18(3)38;1-3-43-27(41)11-25-32-12-18(13-33-25)17-7-8-21-20(9-17)28(16(2)39)36-38(21)15-26(40)37-14-19(31)10-22(37)29(42)35-24-6-4-5-23(30)34-24;1-15(38)8-25-31-11-18(12-32-25)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)34-24-5-3-4-23(29)33-24/h6-10,13-14,23,27H,5,11-12,15-16H2,1-4H3;4-9,12-13,19,22H,3,10-11,14-15H2,1-2H3,(H,34,35,42);3-7,9,11-12,19,22H,8,10,13-14H2,1-2H3,(H,33,34,41)/t23-,27+;2*19-,22+/m111/s1
InChIKeyJIAQGYVFTJTJDJ-MDSVPFMNSA-N
XLogP11.12
TPSA400.25 Ų
H-Bond Donors2
H-Bond Acceptors27
Rotatable Bonds25
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001817.55
LogP ≤ 511.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(3-ethyl-6-methyl-2-pyridinyl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-[2-(2-oxopropyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(3-ethyl-6-methyl-2-pyridinyl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-[2-(2-oxopropyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetate?
The IUPAC name of 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(3-ethyl-6-methyl-2-pyridinyl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-[2-(2-oxopropyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetate (CID 158922700) is 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(3-ethyl-6-methyl-2-pyridinyl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-[2-(2-oxopropyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetate.
What is the SMILES notation for 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(3-ethyl-6-methyl-2-pyridinyl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-[2-(2-oxopropyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetate?
The canonical SMILES for 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(3-ethyl-6-methyl-2-pyridinyl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-[2-(2-oxopropyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetate is CC(=O)Cc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1.CCOC(=O)Cc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1.CCc1ccc(C)nc1CC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21.
What is the InChIKey of 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(3-ethyl-6-methyl-2-pyridinyl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-[2-(2-oxopropyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetate?
The InChIKey is JIAQGYVFTJTJDJ-MDSVPFMNSA-N. The full InChI is InChI=1S/C30H31FN6O3.C29H27BrFN7O5.C28H25BrFN7O4/c1-5-20-7-6-17(2)34-25(20)12-28(39)27-11-23(31)15-36(27)29(40)16-37-26-9-8-21(22-13-32-19(4)33-14-22)10-24(26)30(35-37)18(3)38;1-3-43-27(41)11-25-32-12-18(13-33-25)17-7-8-21-20(9-17)28(16(2)39)36-38(21)15-26(40)37-14-19(31)10-22(37)29(42)35-24-6-4-5-23(30)34-24;1-15(38)8-25-31-11-18(12-32-25)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)34-24-5-3-4-23(29)33-24/h6-10,13-14,23,27H,5,11-12,15-16H2,1-4H3;4-9,12-13,19,22H,3,10-11,14-15H2,1-2H3,(H,34,35,42);3-7,9,11-12,19,22H,8,10,13-14H2,1-2H3,(H,33,34,41)/t23-,27+;2*19-,22+/m111/s1.
What are the key properties of 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(3-ethyl-6-methyl-2-pyridinyl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-[2-(2-oxopropyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetate?
1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(3-ethyl-6-methyl-2-pyridinyl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-[2-(2-oxopropyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetate has a molecular weight of 1817.55 g/mol, XLogP of 11.12, 25 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(3-ethyl-6-methyl-2-pyridinyl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-[2-(2-oxopropyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetate is sourced from PubChem (CID 158922700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).