(2S)-1-[[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]pyrrolidine-2-carboxylic acid

C35H37BrN8O5 — CID 159928295

IUPAC(2S)-1-[[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(CN4CCC[C@H]4C(=O)O)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H37BrN8O5/c1-18-7-8-28(36)39-32(18)40-33(47)26-12-35(17-42-9-5-6-25(42)34(48)49)13-27(35)44(26)29(46)16-43-31-19(2)10-22(23-14-37-21(4)38-15-23)11-24(31)30(41-43)20(3)45/h7-8,10-11,14-15,25-27H,5-6,9,12-13,16-17H2,1-4H3,(H,48,49)(H,39,40,47)/t25-,26-,27+,35-/m0/s1
InChIKeyNZHRDFQCYLRFML-MEOLXUPJSA-N
MW729.64 g/mol
LogP4.33
Rot. Bonds9

About (2S)-1-[[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 159928295) has the molecular formula C35H37BrN8O5 and a molecular weight of 729.64 g/mol. Its IUPAC name is (2S)-1-[[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID159928295
Molecular FormulaC35H37BrN8O5
Molecular Weight729.64 g/mol
Exact Mass728.21
IUPAC Name(2S)-1-[[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(CN4CCC[C@H]4C(=O)O)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H37BrN8O5/c1-18-7-8-28(36)39-32(18)40-33(47)26-12-35(17-42-9-5-6-25(42)34(48)49)13-27(35)44(26)29(46)16-43-31-19(2)10-22(23-14-37-21(4)38-15-23)11-24(31)30(41-43)20(3)45/h7-8,10-11,14-15,25-27H,5-6,9,12-13,16-17H2,1-4H3,(H,48,49)(H,39,40,47)/t25-,26-,27+,35-/m0/s1
InChIKeyNZHRDFQCYLRFML-MEOLXUPJSA-N
XLogP4.33
TPSA163.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500729.64
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-1-[[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 159928295) is (2S)-1-[[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]pyrrolidine-2-carboxylic acid is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(CN4CCC[C@H]4C(=O)O)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (2S)-1-[[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NZHRDFQCYLRFML-MEOLXUPJSA-N. The full InChI is InChI=1S/C35H37BrN8O5/c1-18-7-8-28(36)39-32(18)40-33(47)26-12-35(17-42-9-5-6-25(42)34(48)49)13-27(35)44(26)29(46)16-43-31-19(2)10-22(23-14-37-21(4)38-15-23)11-24(31)30(41-43)20(3)45/h7-8,10-11,14-15,25-27H,5-6,9,12-13,16-17H2,1-4H3,(H,48,49)(H,39,40,47)/t25-,26-,27+,35-/m0/s1.
What are the key properties of (2S)-1-[[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 729.64 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 159928295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).