(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-fluorobenzoyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C37H34BrFN8O4 — CID 135317504

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-fluorobenzoyl)amino]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(CNC(=O)c4ccccc4F)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C37H34BrFN8O4/c1-19-9-10-30(38)43-34(19)44-36(51)28-13-37(18-42-35(50)25-7-5-6-8-27(25)39)14-29(37)47(28)31(49)17-46-33-20(2)11-23(24-15-40-22(4)41-16-24)12-26(33)32(45-46)21(3)48/h5-12,15-16,28-29H,13-14,17-18H2,1-4H3,(H,42,50)(H,43,44,51)/t28-,29+,37-/m0/s1
InChIKeyUIEZZISHHLYMBZ-UOZVSXRSSA-N
MW753.63 g/mol
LogP5.35
Rot. Bonds9

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-fluorobenzoyl)amino]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-fluorobenzoyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135317504) has the molecular formula C37H34BrFN8O4 and a molecular weight of 753.63 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-fluorobenzoyl)amino]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-fluorobenzoyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135317504
Molecular FormulaC37H34BrFN8O4
Molecular Weight753.63 g/mol
Exact Mass752.19
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-fluorobenzoyl)amino]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(CNC(=O)c4ccccc4F)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C37H34BrFN8O4/c1-19-9-10-30(38)43-34(19)44-36(51)28-13-37(18-42-35(50)25-7-5-6-8-27(25)39)14-29(37)47(28)31(49)17-46-33-20(2)11-23(24-15-40-22(4)41-16-24)12-26(33)32(45-46)21(3)48/h5-12,15-16,28-29H,13-14,17-18H2,1-4H3,(H,42,50)(H,43,44,51)/t28-,29+,37-/m0/s1
InChIKeyUIEZZISHHLYMBZ-UOZVSXRSSA-N
XLogP5.35
TPSA152.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.63
LogP ≤ 55.35
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-fluorobenzoyl)amino]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-fluorobenzoyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135317504) 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-fluorobenzoyl)amino]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-fluorobenzoyl)amino]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-fluorobenzoyl)amino]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(CNC(=O)c4ccccc4F)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-fluorobenzoyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is UIEZZISHHLYMBZ-UOZVSXRSSA-N. The full InChI is InChI=1S/C37H34BrFN8O4/c1-19-9-10-30(38)43-34(19)44-36(51)28-13-37(18-42-35(50)25-7-5-6-8-27(25)39)14-29(37)47(28)31(49)17-46-33-20(2)11-23(24-15-40-22(4)41-16-24)12-26(33)32(45-46)21(3)48/h5-12,15-16,28-29H,13-14,17-18H2,1-4H3,(H,42,50)(H,43,44,51)/t28-,29+,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-fluorobenzoyl)amino]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-fluorobenzoyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 753.63 g/mol, XLogP of 5.35, 9 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-fluorobenzoyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135317504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).