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

C32H30BrF3N8O4 — CID 135318761

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-[[(2,2,2-trifluoroacetyl)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)C(F)(F)F)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C32H30BrF3N8O4/c1-15-5-6-24(33)40-28(15)41-29(47)22-9-31(14-39-30(48)32(34,35)36)10-23(31)44(22)25(46)13-43-27-16(2)7-19(20-11-37-18(4)38-12-20)8-21(27)26(42-43)17(3)45/h5-8,11-12,22-23H,9-10,13-14H2,1-4H3,(H,39,48)(H,40,41,47)/t22-,23+,31-/m0/s1
InChIKeyCGIXSQAFRWOIGV-LWPQGVMLSA-N
MW727.54 g/mol
LogP4.46
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-[[(2,2,2-trifluoroacetyl)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-[[(2,2,2-trifluoroacetyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135318761) has the molecular formula C32H30BrF3N8O4 and a molecular weight of 727.54 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-[[(2,2,2-trifluoroacetyl)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-[[(2,2,2-trifluoroacetyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135318761
Molecular FormulaC32H30BrF3N8O4
Molecular Weight727.54 g/mol
Exact Mass726.15
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-[[(2,2,2-trifluoroacetyl)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)C(F)(F)F)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C32H30BrF3N8O4/c1-15-5-6-24(33)40-28(15)41-29(47)22-9-31(14-39-30(48)32(34,35)36)10-23(31)44(22)25(46)13-43-27-16(2)7-19(20-11-37-18(4)38-12-20)8-21(27)26(42-43)17(3)45/h5-8,11-12,22-23H,9-10,13-14H2,1-4H3,(H,39,48)(H,40,41,47)/t22-,23+,31-/m0/s1
InChIKeyCGIXSQAFRWOIGV-LWPQGVMLSA-N
XLogP4.46
TPSA152.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.54
LogP ≤ 54.46
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-[[(2,2,2-trifluoroacetyl)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-[[(2,2,2-trifluoroacetyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135318761) 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-[[(2,2,2-trifluoroacetyl)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-[[(2,2,2-trifluoroacetyl)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-[[(2,2,2-trifluoroacetyl)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)C(F)(F)F)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-[[(2,2,2-trifluoroacetyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is CGIXSQAFRWOIGV-LWPQGVMLSA-N. The full InChI is InChI=1S/C32H30BrF3N8O4/c1-15-5-6-24(33)40-28(15)41-29(47)22-9-31(14-39-30(48)32(34,35)36)10-23(31)44(22)25(46)13-43-27-16(2)7-19(20-11-37-18(4)38-12-20)8-21(27)26(42-43)17(3)45/h5-8,11-12,22-23H,9-10,13-14H2,1-4H3,(H,39,48)(H,40,41,47)/t22-,23+,31-/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-[[(2,2,2-trifluoroacetyl)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-[[(2,2,2-trifluoroacetyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 727.54 g/mol, XLogP of 4.46, 8 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-[[(2,2,2-trifluoroacetyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135318761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).