(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C21H19BrN6O3 — CID 118796771

IUPAC(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccccc12
InChIInChI=1S/C21H19BrN6O3/c1-11(29)20-13-4-2-3-5-14(13)27(26-20)10-19(30)28-15-6-12(15)7-16(28)21(31)25-18-9-23-8-17(22)24-18/h2-5,8-9,12,15-16H,6-7,10H2,1H3,(H,24,25,31)/t12-,15-,16+/m1/s1
InChIKeyKEFSJQBWQBFDEK-WQVCFCJDSA-N
MW483.33 g/mol
LogP2.42
Rot. Bonds5

About (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 118796771) has the molecular formula C21H19BrN6O3 and a molecular weight of 483.33 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID118796771
Molecular FormulaC21H19BrN6O3
Molecular Weight483.33 g/mol
Exact Mass482.07
IUPAC Name(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccccc12
InChIInChI=1S/C21H19BrN6O3/c1-11(29)20-13-4-2-3-5-14(13)27(26-20)10-19(30)28-15-6-12(15)7-16(28)21(31)25-18-9-23-8-17(22)24-18/h2-5,8-9,12,15-16H,6-7,10H2,1H3,(H,24,25,31)/t12-,15-,16+/m1/s1
InChIKeyKEFSJQBWQBFDEK-WQVCFCJDSA-N
XLogP2.42
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 118796771) is (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccccc12.
What is the InChIKey of (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is KEFSJQBWQBFDEK-WQVCFCJDSA-N. The full InChI is InChI=1S/C21H19BrN6O3/c1-11(29)20-13-4-2-3-5-14(13)27(26-20)10-19(30)28-15-6-12(15)7-16(28)21(31)25-18-9-23-8-17(22)24-18/h2-5,8-9,12,15-16H,6-7,10H2,1H3,(H,24,25,31)/t12-,15-,16+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 483.33 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 118796771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).