(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-[[(2-fluorophenyl)methylamino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C37H36BrFN8O3 — CID 135317570

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-[[(2-fluorophenyl)methylamino]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(CNCc4ccccc4F)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C37H36BrFN8O3/c1-20-9-10-31(38)43-35(20)44-36(50)29-13-37(19-40-15-24-7-5-6-8-28(24)39)14-30(37)47(29)32(49)18-46-34-21(2)11-25(26-16-41-23(4)42-17-26)12-27(34)33(45-46)22(3)48/h5-12,16-17,29-30,40H,13-15,18-19H2,1-4H3,(H,43,44,50)/t29-,30+,37-/m0/s1
InChIKeyMNPTXDWESXVJSB-UKXUPQFXSA-N
MW739.65 g/mol
LogP5.71
Rot. Bonds10

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-[[(2-fluorophenyl)methylamino]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-[[(2-fluorophenyl)methylamino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135317570) has the molecular formula C37H36BrFN8O3 and a molecular weight of 739.65 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-[[(2-fluorophenyl)methylamino]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-[[(2-fluorophenyl)methylamino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135317570
Molecular FormulaC37H36BrFN8O3
Molecular Weight739.65 g/mol
Exact Mass738.21
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-[[(2-fluorophenyl)methylamino]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(CNCc4ccccc4F)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C37H36BrFN8O3/c1-20-9-10-31(38)43-35(20)44-36(50)29-13-37(19-40-15-24-7-5-6-8-28(24)39)14-30(37)47(29)32(49)18-46-34-21(2)11-25(26-16-41-23(4)42-17-26)12-27(34)33(45-46)22(3)48/h5-12,16-17,29-30,40H,13-15,18-19H2,1-4H3,(H,43,44,50)/t29-,30+,37-/m0/s1
InChIKeyMNPTXDWESXVJSB-UKXUPQFXSA-N
XLogP5.71
TPSA135.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.65
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[[(2-fluorophenyl)methylamino]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-[[(2-fluorophenyl)methylamino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135317570) 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-[[(2-fluorophenyl)methylamino]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-[[(2-fluorophenyl)methylamino]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-[[(2-fluorophenyl)methylamino]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(CNCc4ccccc4F)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-[[(2-fluorophenyl)methylamino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is MNPTXDWESXVJSB-UKXUPQFXSA-N. The full InChI is InChI=1S/C37H36BrFN8O3/c1-20-9-10-31(38)43-35(20)44-36(50)29-13-37(19-40-15-24-7-5-6-8-28(24)39)14-30(37)47(29)32(49)18-46-34-21(2)11-25(26-16-41-23(4)42-17-26)12-27(34)33(45-46)22(3)48/h5-12,16-17,29-30,40H,13-15,18-19H2,1-4H3,(H,43,44,50)/t29-,30+,37-/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-[[(2-fluorophenyl)methylamino]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-[[(2-fluorophenyl)methylamino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 739.65 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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-[[(2-fluorophenyl)methylamino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135317570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).