(1R,3S,5R)-2-[2-(4-amino-6-fluoro-7-methoxypyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C25H23BrFN7O3 — CID 166517961

IUPAC(1R,3S,5R)-2-[2-(4-amino-6-fluoro-7-methoxypyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOc1cc2c(cc1F)c1c(N)ncnc1n2CC(=O)N1[C@H](C(=O)Nc2cccc(Br)n2)C[C@@]2(C)C[C@@H]12
InChIInChI=1S/C25H23BrFN7O3/c1-25-8-15(24(36)32-19-5-3-4-18(26)31-19)34(17(25)9-25)20(35)10-33-14-7-16(37-2)13(27)6-12(14)21-22(28)29-11-30-23(21)33/h3-7,11,15,17H,8-10H2,1-2H3,(H2,28,29,30)(H,31,32,36)/t15-,17+,25-/m0/s1
InChIKeyXKNHXEDUVZASSY-XMJUDYLUSA-N
MW568.41 g/mol
LogP3.49
Rot. Bonds5

About (1R,3S,5R)-2-[2-(4-amino-6-fluoro-7-methoxypyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-(4-amino-6-fluoro-7-methoxypyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 166517961) has the molecular formula C25H23BrFN7O3 and a molecular weight of 568.41 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(4-amino-6-fluoro-7-methoxypyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-(4-amino-6-fluoro-7-methoxypyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID166517961
Molecular FormulaC25H23BrFN7O3
Molecular Weight568.41 g/mol
Exact Mass567.10
IUPAC Name(1R,3S,5R)-2-[2-(4-amino-6-fluoro-7-methoxypyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOc1cc2c(cc1F)c1c(N)ncnc1n2CC(=O)N1[C@H](C(=O)Nc2cccc(Br)n2)C[C@@]2(C)C[C@@H]12
InChIInChI=1S/C25H23BrFN7O3/c1-25-8-15(24(36)32-19-5-3-4-18(26)31-19)34(17(25)9-25)20(35)10-33-14-7-16(37-2)13(27)6-12(14)21-22(28)29-11-30-23(21)33/h3-7,11,15,17H,8-10H2,1-2H3,(H2,28,29,30)(H,31,32,36)/t15-,17+,25-/m0/s1
InChIKeyXKNHXEDUVZASSY-XMJUDYLUSA-N
XLogP3.49
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.41
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,3S,5R)-2-[2-(4-amino-6-fluoro-7-methoxypyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-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-(4-amino-6-fluoro-7-methoxypyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-(4-amino-6-fluoro-7-methoxypyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 166517961) is (1R,3S,5R)-2-[2-(4-amino-6-fluoro-7-methoxypyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-(4-amino-6-fluoro-7-methoxypyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-(4-amino-6-fluoro-7-methoxypyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is COc1cc2c(cc1F)c1c(N)ncnc1n2CC(=O)N1[C@H](C(=O)Nc2cccc(Br)n2)C[C@@]2(C)C[C@@H]12.
What is the InChIKey of (1R,3S,5R)-2-[2-(4-amino-6-fluoro-7-methoxypyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is XKNHXEDUVZASSY-XMJUDYLUSA-N. The full InChI is InChI=1S/C25H23BrFN7O3/c1-25-8-15(24(36)32-19-5-3-4-18(26)31-19)34(17(25)9-25)20(35)10-33-14-7-16(37-2)13(27)6-12(14)21-22(28)29-11-30-23(21)33/h3-7,11,15,17H,8-10H2,1-2H3,(H2,28,29,30)(H,31,32,36)/t15-,17+,25-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-(4-amino-6-fluoro-7-methoxypyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-(4-amino-6-fluoro-7-methoxypyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 568.41 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-(4-amino-6-fluoro-7-methoxypyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 166517961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).