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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[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
SMILESN#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cc(F)c1OC1CCN(C(=O)O)CC1F
InChIInChI=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)
InChIKeyRMXSGLUAIOLUOK-UHFFFAOYSA-N
MW592.61 g/mol
LogP3.28
Rot. Bonds7

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 Name4-[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 CID151743020
Molecular FormulaC29H30F2N8O4
Molecular Weight592.61 g/mol
Exact Mass592.24
IUPAC Name4-[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
SMILESN#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cc(F)c1OC1CCN(C(=O)O)CC1F
InChIInChI=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)
InChIKeyRMXSGLUAIOLUOK-UHFFFAOYSA-N
XLogP3.28
TPSA139.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.61
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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).

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