(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(3-chloro-2-fluorophenyl)methanamine

C23H23ClFN5O4 — CID 71009614

About (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(3-chloro-2-fluorophenyl)methanamine

(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(3-chloro-2-fluorophenyl)methanamine (PubChem CID 71009614) has the molecular formula C23H23ClFN5O4 and a molecular weight of 487.92 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(3-chloro-2-fluorophenyl)methanamine.

Molecular Properties

• Compound Name: (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(3-chloro-2-fluorophenyl)methanamine
• PubChem CID: 71009614
• Molecular Formula: C23H23ClFN5O4
• Molecular Weight: 487.92 g/mol
• Exact Mass: 487.14
• IUPAC Name: (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(3-chloro-2-fluorophenyl)methanamine
• SMILES: CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)O)c2cnccc12.NCc1cccc(Cl)c1F
• InChI: InChI=1S/C16H16N4O4.C7H7ClFN/c1-8(21)15-10-2-3-17-6-13(10)19(18-15)7-14(22)20-11-4-9(11)5-12(20)16(23)24;8-6-3-1-2-5(4-10)7(6)9/h2-3,6,9,11-12H,4-5,7H2,1H3,(H,23,24);1-3H,4,10H2/t9-,11-,12+;/m1./s1
• InChIKey: IYWQXOCIDVTFKX-GWFKABJVSA-N
• XLogP: 2.65
• TPSA: 131.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.92
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(3-chloro-2-fluorophenyl)methanamine?

The IUPAC name of (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(3-chloro-2-fluorophenyl)methanamine (CID 71009614) is (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(3-chloro-2-fluorophenyl)methanamine.

What is the SMILES notation for (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(3-chloro-2-fluorophenyl)methanamine?

The canonical SMILES for (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(3-chloro-2-fluorophenyl)methanamine is CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)O)c2cnccc12.NCc1cccc(Cl)c1F.

What is the InChIKey of (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(3-chloro-2-fluorophenyl)methanamine?

The InChIKey is IYWQXOCIDVTFKX-GWFKABJVSA-N. The full InChI is InChI=1S/C16H16N4O4.C7H7ClFN/c1-8(21)15-10-2-3-17-6-13(10)19(18-15)7-14(22)20-11-4-9(11)5-12(20)16(23)24;8-6-3-1-2-5(4-10)7(6)9/h2-3,6,9,11-12H,4-5,7H2,1H3,(H,23,24);1-3H,4,10H2/t9-,11-,12+;/m1./s1.

What are the key properties of (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(3-chloro-2-fluorophenyl)methanamine?

(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(3-chloro-2-fluorophenyl)methanamine has a molecular weight of 487.92 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(3-chloro-2-fluorophenyl)methanamine is sourced from PubChem (CID 71009614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).