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

C31H32BrN7O4 — CID 135318673

IUPAC(1R,3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOC[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3C)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)cc(C)c43)[C@@H]1C2
InChIInChI=1S/C31H32BrN7O4/c1-16-6-7-25(32)35-29(16)36-30(42)23-10-31(15-43-5)11-24(31)39(23)26(41)14-38-28-17(2)8-20(21-12-33-19(4)34-13-21)9-22(28)27(37-38)18(3)40/h6-9,12-13,23-24H,10-11,14-15H2,1-5H3,(H,35,36,42)/t23-,24+,31-/m0/s1
InChIKeyBCQGZOWTLGLUSJ-JLELKNTQSA-N
MW646.55 g/mol
LogP4.42
Rot. Bonds8

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

(1R,3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135318673) has the molecular formula C31H32BrN7O4 and a molecular weight of 646.55 g/mol. Its IUPAC name is (1R,3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135318673
Molecular FormulaC31H32BrN7O4
Molecular Weight646.55 g/mol
Exact Mass645.17
IUPAC Name(1R,3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOC[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3C)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)cc(C)c43)[C@@H]1C2
InChIInChI=1S/C31H32BrN7O4/c1-16-6-7-25(32)35-29(16)36-30(42)23-10-31(15-43-5)11-24(31)39(23)26(41)14-38-28-17(2)8-20(21-12-33-19(4)34-13-21)9-22(28)27(37-38)18(3)40/h6-9,12-13,23-24H,10-11,14-15H2,1-5H3,(H,35,36,42)/t23-,24+,31-/m0/s1
InChIKeyBCQGZOWTLGLUSJ-JLELKNTQSA-N
XLogP4.42
TPSA132.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.55
LogP ≤ 54.42
H-Bond Donors ≤ 51
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,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135318673) is (1R,3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is COC[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3C)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)cc(C)c43)[C@@H]1C2.
What is the InChIKey of (1R,3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is BCQGZOWTLGLUSJ-JLELKNTQSA-N. The full InChI is InChI=1S/C31H32BrN7O4/c1-16-6-7-25(32)35-29(16)36-30(42)23-10-31(15-43-5)11-24(31)39(23)26(41)14-38-28-17(2)8-20(21-12-33-19(4)34-13-21)9-22(28)27(37-38)18(3)40/h6-9,12-13,23-24H,10-11,14-15H2,1-5H3,(H,35,36,42)/t23-,24+,31-/m0/s1.
What are the key properties of (1R,3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 646.55 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135318673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).