(1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(4-methylimidazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C33H32BrN9O3 — CID 135318239

IUPAC(1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(4-methylimidazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(Cn4cnc(C)c4)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C33H32BrN9O3/c1-18-5-8-28(34)38-31(18)39-32(46)26-10-33(16-41-14-19(2)37-17-41)11-27(33)43(26)29(45)15-42-25-7-6-22(23-12-35-21(4)36-13-23)9-24(25)30(40-42)20(3)44/h5-9,12-14,17,26-27H,10-11,15-16H2,1-4H3,(H,38,39,46)/t26-,27-,33+/m1/s1
InChIKeyUKZGRGWTNSJJNO-SJQIOTTESA-N
MW682.58 g/mol
LogP4.67
Rot. Bonds8

About (1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(4-methylimidazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(4-methylimidazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135318239) has the molecular formula C33H32BrN9O3 and a molecular weight of 682.58 g/mol. Its IUPAC name is (1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(4-methylimidazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(4-methylimidazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135318239
Molecular FormulaC33H32BrN9O3
Molecular Weight682.58 g/mol
Exact Mass681.18
IUPAC Name(1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(4-methylimidazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(Cn4cnc(C)c4)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C33H32BrN9O3/c1-18-5-8-28(34)38-31(18)39-32(46)26-10-33(16-41-14-19(2)37-17-41)11-27(33)43(26)29(45)15-42-25-7-6-22(23-12-35-21(4)36-13-23)9-24(25)30(40-42)20(3)44/h5-9,12-14,17,26-27H,10-11,15-16H2,1-4H3,(H,38,39,46)/t26-,27-,33+/m1/s1
InChIKeyUKZGRGWTNSJJNO-SJQIOTTESA-N
XLogP4.67
TPSA140.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.58
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(4-methylimidazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(4-methylimidazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135318239) is (1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(4-methylimidazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(4-methylimidazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(4-methylimidazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(Cn4cnc(C)c4)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(4-methylimidazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is UKZGRGWTNSJJNO-SJQIOTTESA-N. The full InChI is InChI=1S/C33H32BrN9O3/c1-18-5-8-28(34)38-31(18)39-32(46)26-10-33(16-41-14-19(2)37-17-41)11-27(33)43(26)29(45)15-42-25-7-6-22(23-12-35-21(4)36-13-23)9-24(25)30(40-42)20(3)44/h5-9,12-14,17,26-27H,10-11,15-16H2,1-4H3,(H,38,39,46)/t26-,27-,33+/m1/s1.
What are the key properties of (1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(4-methylimidazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(4-methylimidazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 682.58 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(4-methylimidazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135318239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).