(1R,3S,5R)-2-[2-[3-acetyl-7-methoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C30H30BrN7O4 — CID 159418799

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-7-methoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOc1cc(-c2cnc(C)nc2)cc2c(C(C)=O)nn(CC(=O)N3[C@H](C(=O)Nc4nc(Br)ccc4C)C[C@@]4(C)C[C@@H]34)c12
InChIInChI=1S/C30H30BrN7O4/c1-15-6-7-24(31)34-28(15)35-29(41)21-10-30(4)11-23(30)38(21)25(40)14-37-27-20(26(36-37)16(2)39)8-18(9-22(27)42-5)19-12-32-17(3)33-13-19/h6-9,12-13,21,23H,10-11,14H2,1-5H3,(H,34,35,41)/t21-,23+,30-/m0/s1
InChIKeyLPMRHVZMYDODBL-AZMCGESQSA-N
MW632.52 g/mol
LogP4.50
Rot. Bonds7

About (1R,3S,5R)-2-[2-[3-acetyl-7-methoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-7-methoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 159418799) has the molecular formula C30H30BrN7O4 and a molecular weight of 632.52 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-7-methoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-7-methoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID159418799
Molecular FormulaC30H30BrN7O4
Molecular Weight632.52 g/mol
Exact Mass631.15
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-7-methoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOc1cc(-c2cnc(C)nc2)cc2c(C(C)=O)nn(CC(=O)N3[C@H](C(=O)Nc4nc(Br)ccc4C)C[C@@]4(C)C[C@@H]34)c12
InChIInChI=1S/C30H30BrN7O4/c1-15-6-7-24(31)34-28(15)35-29(41)21-10-30(4)11-23(30)38(21)25(40)14-37-27-20(26(36-37)16(2)39)8-18(9-22(27)42-5)19-12-32-17(3)33-13-19/h6-9,12-13,21,23H,10-11,14H2,1-5H3,(H,34,35,41)/t21-,23+,30-/m0/s1
InChIKeyLPMRHVZMYDODBL-AZMCGESQSA-N
XLogP4.50
TPSA132.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.52
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,3S,5R)-2-[2-[3-acetyl-7-methoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-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-methoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-7-methoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 159418799) is (1R,3S,5R)-2-[2-[3-acetyl-7-methoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-7-methoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-7-methoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is COc1cc(-c2cnc(C)nc2)cc2c(C(C)=O)nn(CC(=O)N3[C@H](C(=O)Nc4nc(Br)ccc4C)C[C@@]4(C)C[C@@H]34)c12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-7-methoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is LPMRHVZMYDODBL-AZMCGESQSA-N. The full InChI is InChI=1S/C30H30BrN7O4/c1-15-6-7-24(31)34-28(15)35-29(41)21-10-30(4)11-23(30)38(21)25(40)14-37-27-20(26(36-37)16(2)39)8-18(9-22(27)42-5)19-12-32-17(3)33-13-19/h6-9,12-13,21,23H,10-11,14H2,1-5H3,(H,34,35,41)/t21-,23+,30-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-7-methoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-7-methoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 632.52 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 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-methoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 159418799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).