(1R,3S,5R)-2-[2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C26H25BrN6O4 — CID 142420804

IUPAC(1R,3S,5R)-2-[2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-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(C)C[C@@H]23)c2cc3nc(C)oc3cc12
InChIInChI=1S/C26H25BrN6O4/c1-12-5-6-21(27)29-24(12)30-25(36)18-9-26(4)10-20(26)33(18)22(35)11-32-17-8-16-19(37-14(3)28-16)7-15(17)23(31-32)13(2)34/h5-8,18,20H,9-11H2,1-4H3,(H,29,30,36)/t18-,20+,26-/m0/s1
InChIKeyGNWBHGRMKXWHFB-UDJSKEQPSA-N
MW565.43 g/mol
LogP4.17
Rot. Bonds5

About (1R,3S,5R)-2-[2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-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-6-methylpyrazolo[3,4-f][1,3]benzoxazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 142420804) has the molecular formula C26H25BrN6O4 and a molecular weight of 565.43 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-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-6-methylpyrazolo[3,4-f][1,3]benzoxazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID142420804
Molecular FormulaC26H25BrN6O4
Molecular Weight565.43 g/mol
Exact Mass564.11
IUPAC Name(1R,3S,5R)-2-[2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-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(C)C[C@@H]23)c2cc3nc(C)oc3cc12
InChIInChI=1S/C26H25BrN6O4/c1-12-5-6-21(27)29-24(12)30-25(36)18-9-26(4)10-20(26)33(18)22(35)11-32-17-8-16-19(37-14(3)28-16)7-15(17)23(31-32)13(2)34/h5-8,18,20H,9-11H2,1-4H3,(H,29,30,36)/t18-,20+,26-/m0/s1
InChIKeyGNWBHGRMKXWHFB-UDJSKEQPSA-N
XLogP4.17
TPSA123.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.43
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,3S,5R)-2-[2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-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-6-methylpyrazolo[3,4-f][1,3]benzoxazol-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-6-methylpyrazolo[3,4-f][1,3]benzoxazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 142420804) is (1R,3S,5R)-2-[2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-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-6-methylpyrazolo[3,4-f][1,3]benzoxazol-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-6-methylpyrazolo[3,4-f][1,3]benzoxazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-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(C)C[C@@H]23)c2cc3nc(C)oc3cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is GNWBHGRMKXWHFB-UDJSKEQPSA-N. The full InChI is InChI=1S/C26H25BrN6O4/c1-12-5-6-21(27)29-24(12)30-25(36)18-9-26(4)10-20(26)33(18)22(35)11-32-17-8-16-19(37-14(3)28-16)7-15(17)23(31-32)13(2)34/h5-8,18,20H,9-11H2,1-4H3,(H,29,30,36)/t18-,20+,26-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-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-6-methylpyrazolo[3,4-f][1,3]benzoxazol-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 565.43 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-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 142420804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).