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

C37H42BrN9O4Si — CID 142420548

IUPAC(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)-3-[1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1ncc(-c2ccc3c(c2)c(C(=O)c2nccn2COCC[Si](C)(C)C)nn3CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)cn1
InChIInChI=1S/C37H42BrN9O4Si/c1-22-7-10-30(38)42-34(22)43-36(50)28-16-37(3)17-29(37)47(28)31(48)20-46-27-9-8-24(25-18-40-23(2)41-19-25)15-26(27)32(44-46)33(49)35-39-11-12-45(35)21-51-13-14-52(4,5)6/h7-12,15,18-19,28-29H,13-14,16-17,20-21H2,1-6H3,(H,42,43,50)/t28-,29+,37-/m0/s1
InChIKeyQQEGFPNZYJKQEM-UOZVSXRSSA-N
MW784.79 g/mol
LogP6.03
Rot. Bonds12

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

(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)-3-[1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 142420548) has the molecular formula C37H42BrN9O4Si and a molecular weight of 784.79 g/mol. Its IUPAC name is (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)-3-[1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)-3-[1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID142420548
Molecular FormulaC37H42BrN9O4Si
Molecular Weight784.79 g/mol
Exact Mass783.23
IUPAC Name(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)-3-[1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1ncc(-c2ccc3c(c2)c(C(=O)c2nccn2COCC[Si](C)(C)C)nn3CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)cn1
InChIInChI=1S/C37H42BrN9O4Si/c1-22-7-10-30(38)42-34(22)43-36(50)28-16-37(3)17-29(37)47(28)31(48)20-46-27-9-8-24(25-18-40-23(2)41-19-25)15-26(27)32(44-46)33(49)35-39-11-12-45(35)21-51-13-14-52(4,5)6/h7-12,15,18-19,28-29H,13-14,16-17,20-21H2,1-6H3,(H,42,43,50)/t28-,29+,37-/m0/s1
InChIKeyQQEGFPNZYJKQEM-UOZVSXRSSA-N
XLogP6.03
TPSA150.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.79
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)-3-[1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)-3-[1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)-3-[1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 142420548) is (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)-3-[1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)-3-[1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)-3-[1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is Cc1ncc(-c2ccc3c(c2)c(C(=O)c2nccn2COCC[Si](C)(C)C)nn3CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)cn1.
What is the InChIKey of (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)-3-[1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is QQEGFPNZYJKQEM-UOZVSXRSSA-N. The full InChI is InChI=1S/C37H42BrN9O4Si/c1-22-7-10-30(38)42-34(22)43-36(50)28-16-37(3)17-29(37)47(28)31(48)20-46-27-9-8-24(25-18-40-23(2)41-19-25)15-26(27)32(44-46)33(49)35-39-11-12-45(35)21-51-13-14-52(4,5)6/h7-12,15,18-19,28-29H,13-14,16-17,20-21H2,1-6H3,(H,42,43,50)/t28-,29+,37-/m0/s1.
What are the key properties of (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)-3-[1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)-3-[1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 784.79 g/mol, XLogP of 6.03, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)-3-[1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 142420548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).