(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C33H32BrN9O4 — CID 135319069

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(5-methyl-1,3,4-oxadiazol-2-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(Cc4nnc(C)o4)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C33H32BrN9O4/c1-16-6-7-26(34)37-31(16)38-32(46)24-10-33(12-27-40-39-20(5)47-27)11-25(33)43(24)28(45)15-42-30-17(2)8-21(22-13-35-19(4)36-14-22)9-23(30)29(41-42)18(3)44/h6-9,13-14,24-25H,10-12,15H2,1-5H3,(H,37,38,46)/t24-,25+,33-/m0/s1
InChIKeyOGGKDICWMOPLLP-DVIHYUSWSA-N
MW698.58 g/mol
LogP4.71
Rot. Bonds8

About (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135319069) has the molecular formula C33H32BrN9O4 and a molecular weight of 698.58 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135319069
Molecular FormulaC33H32BrN9O4
Molecular Weight698.58 g/mol
Exact Mass697.18
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(5-methyl-1,3,4-oxadiazol-2-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(Cc4nnc(C)o4)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C33H32BrN9O4/c1-16-6-7-26(34)37-31(16)38-32(46)24-10-33(12-27-40-39-20(5)47-27)11-25(33)43(24)28(45)15-42-30-17(2)8-21(22-13-35-19(4)36-14-22)9-23(30)29(41-42)18(3)44/h6-9,13-14,24-25H,10-12,15H2,1-5H3,(H,37,38,46)/t24-,25+,33-/m0/s1
InChIKeyOGGKDICWMOPLLP-DVIHYUSWSA-N
XLogP4.71
TPSA161.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.58
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135319069) is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(5-methyl-1,3,4-oxadiazol-2-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(Cc4nnc(C)o4)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is OGGKDICWMOPLLP-DVIHYUSWSA-N. The full InChI is InChI=1S/C33H32BrN9O4/c1-16-6-7-26(34)37-31(16)38-32(46)24-10-33(12-27-40-39-20(5)47-27)11-25(33)43(24)28(45)15-42-30-17(2)8-21(22-13-35-19(4)36-14-22)9-23(30)29(41-42)18(3)44/h6-9,13-14,24-25H,10-12,15H2,1-5H3,(H,37,38,46)/t24-,25+,33-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 698.58 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135319069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).