(1R,3S,5S)-2-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C27H23BrN6O3 — CID 175776791

IUPAC(1R,3S,5S)-2-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@@H]3C[C@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cncnc3)cc12
InChIInChI=1S/C27H23BrN6O3/c1-15(35)20-12-33(21-6-5-16(7-19(20)21)18-10-29-14-30-11-18)13-26(36)34-22-8-17(22)9-23(34)27(37)32-25-4-2-3-24(28)31-25/h2-7,10-12,14,17,22-23H,8-9,13H2,1H3,(H,31,32,37)/t17-,22+,23-/m0/s1
InChIKeyNSNZTQJAGQTRRO-IMRHEYAYSA-N
MW559.42 g/mol
LogP4.09
Rot. Bonds6

About (1R,3S,5S)-2-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5S)-2-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 175776791) has the molecular formula C27H23BrN6O3 and a molecular weight of 559.42 g/mol. Its IUPAC name is (1R,3S,5S)-2-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5S)-2-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID175776791
Molecular FormulaC27H23BrN6O3
Molecular Weight559.42 g/mol
Exact Mass558.10
IUPAC Name(1R,3S,5S)-2-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@@H]3C[C@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cncnc3)cc12
InChIInChI=1S/C27H23BrN6O3/c1-15(35)20-12-33(21-6-5-16(7-19(20)21)18-10-29-14-30-11-18)13-26(36)34-22-8-17(22)9-23(34)27(37)32-25-4-2-3-24(28)31-25/h2-7,10-12,14,17,22-23H,8-9,13H2,1H3,(H,31,32,37)/t17-,22+,23-/m0/s1
InChIKeyNSNZTQJAGQTRRO-IMRHEYAYSA-N
XLogP4.09
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.42
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,3S,5S)-2-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-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,5S)-2-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5S)-2-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 175776791) is (1R,3S,5S)-2-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5S)-2-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5S)-2-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1cn(CC(=O)N2[C@@H]3C[C@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cncnc3)cc12.
What is the InChIKey of (1R,3S,5S)-2-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is NSNZTQJAGQTRRO-IMRHEYAYSA-N. The full InChI is InChI=1S/C27H23BrN6O3/c1-15(35)20-12-33(21-6-5-16(7-19(20)21)18-10-29-14-30-11-18)13-26(36)34-22-8-17(22)9-23(34)27(37)32-25-4-2-3-24(28)31-25/h2-7,10-12,14,17,22-23H,8-9,13H2,1H3,(H,31,32,37)/t17-,22+,23-/m0/s1.
What are the key properties of (1R,3S,5S)-2-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5S)-2-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 559.42 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S)-2-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 175776791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).