4-[2-cyano-6-fluoro-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylic acid

C29H30F2N8O4 — CID 151743020

About 4-[2-cyano-6-fluoro-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylic acid

4-[2-cyano-6-fluoro-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylic acid (PubChem CID 151743020) has the molecular formula C29H30F2N8O4 and a molecular weight of 592.61 g/mol. Its IUPAC name is 4-[2-cyano-6-fluoro-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-cyano-6-fluoro-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylic acid
• PubChem CID: 151743020
• Molecular Formula: C29H30F2N8O4
• Molecular Weight: 592.61 g/mol
• Exact Mass: 592.24
• IUPAC Name: 4-[2-cyano-6-fluoro-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylic acid
• SMILES: N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cc(F)c1OC1CCN(C(=O)O)CC1F
• InChI: InChI=1S/C29H30F2N8O4/c30-23-12-18(11-19(13-32)26(23)43-25-5-6-39(29(40)41)14-24(25)31)27-33-17-34-28(36-27)35-20-1-3-21(4-2-20)37-7-9-38(10-8-37)22-15-42-16-22/h1-4,11-12,17,22,24-25H,5-10,14-16H2,(H,40,41)(H,33,34,35,36)
• InChIKey: RMXSGLUAIOLUOK-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 139.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.61
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-6-fluoro-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylic acid?

The IUPAC name of 4-[2-cyano-6-fluoro-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylic acid (CID 151743020) is 4-[2-cyano-6-fluoro-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylic acid.

What is the SMILES notation for 4-[2-cyano-6-fluoro-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylic acid?

The canonical SMILES for 4-[2-cyano-6-fluoro-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylic acid is N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cc(F)c1OC1CCN(C(=O)O)CC1F.

What is the InChIKey of 4-[2-cyano-6-fluoro-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylic acid?

The InChIKey is RMXSGLUAIOLUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N8O4/c30-23-12-18(11-19(13-32)26(23)43-25-5-6-39(29(40)41)14-24(25)31)27-33-17-34-28(36-27)35-20-1-3-21(4-2-20)37-7-9-38(10-8-37)22-15-42-16-22/h1-4,11-12,17,22,24-25H,5-10,14-16H2,(H,40,41)(H,33,34,35,36).

What are the key properties of 4-[2-cyano-6-fluoro-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylic acid?

4-[2-cyano-6-fluoro-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylic acid has a molecular weight of 592.61 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-cyano-6-fluoro-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 151743020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).