(1R,3S,5R)-2-[2-[3-acetyl-7-(fluoromethyl)-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

C33H31BrFN9O4 — CID 135318138

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-7-(fluoromethyl)-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(CF)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C33H31BrFN9O4/c1-16-5-6-26(34)38-31(16)39-32(47)24-9-33(11-27-41-40-19(4)48-27)10-25(33)44(24)28(46)15-43-30-21(12-35)7-20(22-13-36-18(3)37-14-22)8-23(30)29(42-43)17(2)45/h5-8,13-14,24-25H,9-12,15H2,1-4H3,(H,38,39,47)/t24-,25+,33-/m0/s1
InChIKeyLBVXGMFGOPGEPK-DVIHYUSWSA-N
MW716.57 g/mol
LogP4.87
Rot. Bonds9

About (1R,3S,5R)-2-[2-[3-acetyl-7-(fluoromethyl)-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-(fluoromethyl)-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 135318138) has the molecular formula C33H31BrFN9O4 and a molecular weight of 716.57 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-7-(fluoromethyl)-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-(fluoromethyl)-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 CID135318138
Molecular FormulaC33H31BrFN9O4
Molecular Weight716.57 g/mol
Exact Mass715.17
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-7-(fluoromethyl)-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(CF)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C33H31BrFN9O4/c1-16-5-6-26(34)38-31(16)39-32(47)24-9-33(11-27-41-40-19(4)48-27)10-25(33)44(24)28(46)15-43-30-21(12-35)7-20(22-13-36-18(3)37-14-22)8-23(30)29(42-43)17(2)45/h5-8,13-14,24-25H,9-12,15H2,1-4H3,(H,38,39,47)/t24-,25+,33-/m0/s1
InChIKeyLBVXGMFGOPGEPK-DVIHYUSWSA-N
XLogP4.87
TPSA161.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.57
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1R,3S,5R)-2-[2-[3-acetyl-7-(fluoromethyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-7-(fluoromethyl)-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-(fluoromethyl)-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 135318138) is (1R,3S,5R)-2-[2-[3-acetyl-7-(fluoromethyl)-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-(fluoromethyl)-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-(fluoromethyl)-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(CF)cc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-7-(fluoromethyl)-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 LBVXGMFGOPGEPK-DVIHYUSWSA-N. The full InChI is InChI=1S/C33H31BrFN9O4/c1-16-5-6-26(34)38-31(16)39-32(47)24-9-33(11-27-41-40-19(4)48-27)10-25(33)44(24)28(46)15-43-30-21(12-35)7-20(22-13-36-18(3)37-14-22)8-23(30)29(42-43)17(2)45/h5-8,13-14,24-25H,9-12,15H2,1-4H3,(H,38,39,47)/t24-,25+,33-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-7-(fluoromethyl)-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-(fluoromethyl)-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 716.57 g/mol, XLogP of 4.87, 9 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-(fluoromethyl)-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 135318138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).