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

C32H33BrN8O3 — CID 135318325

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(cyclopropylamino)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(CNC4CC4)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C32H33BrN8O3/c1-17-4-9-27(33)37-30(17)38-31(44)25-11-32(16-36-22-6-7-22)12-26(32)41(25)28(43)15-40-24-8-5-20(21-13-34-19(3)35-14-21)10-23(24)29(39-40)18(2)42/h4-5,8-10,13-14,22,25-26,36H,6-7,11-12,15-16H2,1-3H3,(H,37,38,44)/t25-,26+,32-/m0/s1
InChIKeyGLNUMJYLJGQQQZ-BKQYKDOASA-N
MW657.57 g/mol
LogP4.22
Rot. Bonds9

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

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(cyclopropylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135318325) has the molecular formula C32H33BrN8O3 and a molecular weight of 657.57 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(cyclopropylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(cyclopropylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135318325
Molecular FormulaC32H33BrN8O3
Molecular Weight657.57 g/mol
Exact Mass656.19
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(cyclopropylamino)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(CNC4CC4)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C32H33BrN8O3/c1-17-4-9-27(33)37-30(17)38-31(44)25-11-32(16-36-22-6-7-22)12-26(32)41(25)28(43)15-40-24-8-5-20(21-13-34-19(3)35-14-21)10-23(24)29(39-40)18(2)42/h4-5,8-10,13-14,22,25-26,36H,6-7,11-12,15-16H2,1-3H3,(H,37,38,44)/t25-,26+,32-/m0/s1
InChIKeyGLNUMJYLJGQQQZ-BKQYKDOASA-N
XLogP4.22
TPSA135.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.57
LogP ≤ 54.22
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-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(cyclopropylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(cyclopropylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135318325) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(cyclopropylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(cyclopropylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(cyclopropylamino)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(CNC4CC4)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(cyclopropylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is GLNUMJYLJGQQQZ-BKQYKDOASA-N. The full InChI is InChI=1S/C32H33BrN8O3/c1-17-4-9-27(33)37-30(17)38-31(44)25-11-32(16-36-22-6-7-22)12-26(32)41(25)28(43)15-40-24-8-5-20(21-13-34-19(3)35-14-21)10-23(24)29(39-40)18(2)42/h4-5,8-10,13-14,22,25-26,36H,6-7,11-12,15-16H2,1-3H3,(H,37,38,44)/t25-,26+,32-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(cyclopropylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(cyclopropylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 657.57 g/mol, XLogP of 4.22, 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-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(cyclopropylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135318325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).