(1R,3S,5R)-2-[2-(3-acetyl-6-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;3-chloro-2-fluorobenzamide

C24H23ClFN5O5 — CID 130301704

About (1R,3S,5R)-2-[2-(3-acetyl-6-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;3-chloro-2-fluorobenzamide

(1R,3S,5R)-2-[2-(3-acetyl-6-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;3-chloro-2-fluorobenzamide (PubChem CID 130301704) has the molecular formula C24H23ClFN5O5 and a molecular weight of 515.93 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(3-acetyl-6-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;3-chloro-2-fluorobenzamide.

Molecular Properties

• Compound Name: (1R,3S,5R)-2-[2-(3-acetyl-6-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;3-chloro-2-fluorobenzamide
• PubChem CID: 130301704
• Molecular Formula: C24H23ClFN5O5
• Molecular Weight: 515.93 g/mol
• Exact Mass: 515.14
• IUPAC Name: (1R,3S,5R)-2-[2-(3-acetyl-6-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;3-chloro-2-fluorobenzamide
• SMILES: CC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)O)c2nc(N)ccc12.NC(=O)c1cccc(Cl)c1F
• InChI: InChI=1S/C17H18N4O4.C7H5ClFNO/c1-8(22)11-6-20(16-10(11)2-3-14(18)19-16)7-15(23)21-12-4-9(12)5-13(21)17(24)25;8-5-3-1-2-4(6(5)9)7(10)11/h2-3,6,9,12-13H,4-5,7H2,1H3,(H2,18,19)(H,24,25);1-3H,(H2,10,11)/t9-,12-,13+;/m1./s1
• InChIKey: OFAJGENIAVPSAS-LLVHOKHBSA-N
• XLogP: 2.47
• TPSA: 161.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.93
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-(3-acetyl-6-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;3-chloro-2-fluorobenzamide?

The IUPAC name of (1R,3S,5R)-2-[2-(3-acetyl-6-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;3-chloro-2-fluorobenzamide (CID 130301704) is (1R,3S,5R)-2-[2-(3-acetyl-6-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;3-chloro-2-fluorobenzamide.

What is the SMILES notation for (1R,3S,5R)-2-[2-(3-acetyl-6-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;3-chloro-2-fluorobenzamide?

The canonical SMILES for (1R,3S,5R)-2-[2-(3-acetyl-6-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;3-chloro-2-fluorobenzamide is CC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)O)c2nc(N)ccc12.NC(=O)c1cccc(Cl)c1F.

What is the InChIKey of (1R,3S,5R)-2-[2-(3-acetyl-6-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;3-chloro-2-fluorobenzamide?

The InChIKey is OFAJGENIAVPSAS-LLVHOKHBSA-N. The full InChI is InChI=1S/C17H18N4O4.C7H5ClFNO/c1-8(22)11-6-20(16-10(11)2-3-14(18)19-16)7-15(23)21-12-4-9(12)5-13(21)17(24)25;8-5-3-1-2-4(6(5)9)7(10)11/h2-3,6,9,12-13H,4-5,7H2,1H3,(H2,18,19)(H,24,25);1-3H,(H2,10,11)/t9-,12-,13+;/m1./s1.

What are the key properties of (1R,3S,5R)-2-[2-(3-acetyl-6-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;3-chloro-2-fluorobenzamide?

(1R,3S,5R)-2-[2-(3-acetyl-6-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;3-chloro-2-fluorobenzamide has a molecular weight of 515.93 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R)-2-[2-(3-acetyl-6-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;3-chloro-2-fluorobenzamide is sourced from PubChem (CID 130301704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).