(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-[[2-[3-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-3-pyridinyl]methyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide

C60H52BrF2N13O6 — CID 146238504

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-[[2-[3-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-3-pyridinyl]methyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ncccc3C[C@@H]3C[C@@H](C(=O)Nc4cccc(Br)n4)N(C(=O)Cn4nc(C(C)=O)c5cc(-c6cnc(C)nc6)ccc54)C3)c2F)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C60H52BrF2N13O6/c1-32(77)46-29-73(48-15-13-37(20-44(46)48)40-23-65-34(3)66-24-40)30-54(79)75-28-42(62)22-51(75)59(81)69-47-10-5-9-43(56(47)63)58-39(8-7-17-64-58)18-36-19-50(60(82)71-53-12-6-11-52(61)70-53)74(27-36)55(80)31-76-49-16-14-38(41-25-67-35(4)68-26-41)21-45(49)57(72-76)33(2)78/h5-17,20-21,23-26,29,36,42,50-51H,18-19,22,27-28,30-31H2,1-4H3,(H,69,81)(H,70,71,82)/t36-,42-,50+,51+/m1/s1
InChIKeyYWSHVAZUFOPUBI-SSKIPWEDSA-N
MW1169.06 g/mol
LogP8.96
Rot. Bonds15

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-[[2-[3-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-3-pyridinyl]methyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-[[2-[3-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-3-pyridinyl]methyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide (PubChem CID 146238504) has the molecular formula C60H52BrF2N13O6 and a molecular weight of 1169.06 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-[[2-[3-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-3-pyridinyl]methyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-[[2-[3-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-3-pyridinyl]methyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide
PubChem CID146238504
Molecular FormulaC60H52BrF2N13O6
Molecular Weight1169.06 g/mol
Exact Mass1167.33
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-[[2-[3-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-3-pyridinyl]methyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ncccc3C[C@@H]3C[C@@H](C(=O)Nc4cccc(Br)n4)N(C(=O)Cn4nc(C(C)=O)c5cc(-c6cnc(C)nc6)ccc54)C3)c2F)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C60H52BrF2N13O6/c1-32(77)46-29-73(48-15-13-37(20-44(46)48)40-23-65-34(3)66-24-40)30-54(79)75-28-42(62)22-51(75)59(81)69-47-10-5-9-43(56(47)63)58-39(8-7-17-64-58)18-36-19-50(60(82)71-53-12-6-11-52(61)70-53)74(27-36)55(80)31-76-49-16-14-38(41-25-67-35(4)68-26-41)21-45(49)57(72-76)33(2)78/h5-17,20-21,23-26,29,36,42,50-51H,18-19,22,27-28,30-31H2,1-4H3,(H,69,81)(H,70,71,82)/t36-,42-,50+,51+/m1/s1
InChIKeyYWSHVAZUFOPUBI-SSKIPWEDSA-N
XLogP8.96
TPSA233.05 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001169.06
LogP ≤ 58.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-[[2-[3-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-3-pyridinyl]methyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-[[2-[3-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-3-pyridinyl]methyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-[[2-[3-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-3-pyridinyl]methyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide (CID 146238504) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-[[2-[3-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-3-pyridinyl]methyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-[[2-[3-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-3-pyridinyl]methyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-[[2-[3-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-3-pyridinyl]methyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ncccc3C[C@@H]3C[C@@H](C(=O)Nc4cccc(Br)n4)N(C(=O)Cn4nc(C(C)=O)c5cc(-c6cnc(C)nc6)ccc54)C3)c2F)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-[[2-[3-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-3-pyridinyl]methyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide?
The InChIKey is YWSHVAZUFOPUBI-SSKIPWEDSA-N. The full InChI is InChI=1S/C60H52BrF2N13O6/c1-32(77)46-29-73(48-15-13-37(20-44(46)48)40-23-65-34(3)66-24-40)30-54(79)75-28-42(62)22-51(75)59(81)69-47-10-5-9-43(56(47)63)58-39(8-7-17-64-58)18-36-19-50(60(82)71-53-12-6-11-52(61)70-53)74(27-36)55(80)31-76-49-16-14-38(41-25-67-35(4)68-26-41)21-45(49)57(72-76)33(2)78/h5-17,20-21,23-26,29,36,42,50-51H,18-19,22,27-28,30-31H2,1-4H3,(H,69,81)(H,70,71,82)/t36-,42-,50+,51+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-[[2-[3-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-3-pyridinyl]methyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-[[2-[3-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-3-pyridinyl]methyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide has a molecular weight of 1169.06 g/mol, XLogP of 8.96, 15 rotatable bonds, 2 hydrogen bond donors, and 15 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]-4-[[2-[3-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-3-pyridinyl]methyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 146238504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).