4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[2-(oxolan-3-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile

C28H26FN5O2S — CID 171990539

About 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[2-(oxolan-3-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile

4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[2-(oxolan-3-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 171990539) has the molecular formula C28H26FN5O2S and a molecular weight of 515.61 g/mol. Its IUPAC name is 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[2-(oxolan-3-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[2-(oxolan-3-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile
• PubChem CID: 171990539
• Molecular Formula: C28H26FN5O2S
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.18
• IUPAC Name: 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[2-(oxolan-3-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile
• SMILES: N#Cc1ccc(-c2cc(C(=O)N3CCC[C@@H](N)C3)sc2-c2ccc3nn(C4CCOC4)cc3c2)cc1F
• InChI: InChI=1S/C28H26FN5O2S/c29-24-11-17(3-4-19(24)13-30)23-12-26(28(35)33-8-1-2-21(31)15-33)37-27(23)18-5-6-25-20(10-18)14-34(32-25)22-7-9-36-16-22/h3-6,10-12,14,21-22H,1-2,7-9,15-16,31H2/t21-,22?/m1/s1
• InChIKey: VMTAGQMSMOWDSH-ZMFCMNQTSA-N
• XLogP: 4.97
• TPSA: 97.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[2-(oxolan-3-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile?

The IUPAC name of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[2-(oxolan-3-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile (CID 171990539) is 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[2-(oxolan-3-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[2-(oxolan-3-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[2-(oxolan-3-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cc(C(=O)N3CCC[C@@H](N)C3)sc2-c2ccc3nn(C4CCOC4)cc3c2)cc1F.

What is the InChIKey of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[2-(oxolan-3-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile?

The InChIKey is VMTAGQMSMOWDSH-ZMFCMNQTSA-N. The full InChI is InChI=1S/C28H26FN5O2S/c29-24-11-17(3-4-19(24)13-30)23-12-26(28(35)33-8-1-2-21(31)15-33)37-27(23)18-5-6-25-20(10-18)14-34(32-25)22-7-9-36-16-22/h3-6,10-12,14,21-22H,1-2,7-9,15-16,31H2/t21-,22?/m1/s1.

What are the key properties of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[2-(oxolan-3-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile?

4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[2-(oxolan-3-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 515.61 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[2-(oxolan-3-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 171990539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).