2-[4-[6-[(6-cyano-7,8-dihydro-5H-borinino[4,3-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide

C31H31BF4N6O3 — CID 176923178

About 2-[4-[6-[(6-cyano-7,8-dihydro-5H-borinino[4,3-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide

2-[4-[6-[(6-cyano-7,8-dihydro-5H-borinino[4,3-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 176923178) has the molecular formula C31H31BF4N6O3 and a molecular weight of 622.43 g/mol. Its IUPAC name is 2-[4-[6-[(6-cyano-7,8-dihydro-5H-borinino[4,3-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

• Compound Name: 2-[4-[6-[(6-cyano-7,8-dihydro-5H-borinino[4,3-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide
• PubChem CID: 176923178
• Molecular Formula: C31H31BF4N6O3
• Molecular Weight: 622.43 g/mol
• Exact Mass: 622.25
• IUPAC Name: 2-[4-[6-[(6-cyano-7,8-dihydro-5H-borinino[4,3-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide
• SMILES: CC(C)N(CC(F)(F)F)C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3CB(C#N)CC4)C2)C1
• InChI: InChI=1S/C31H31BF4N6O3/c1-19(2)42(16-31(34,35)36)29(43)22-9-20(33)3-4-25(22)45-27-13-38-18-40-28(27)41-14-30(15-41)10-21(11-30)44-26-6-8-39-24-5-7-32(17-37)12-23(24)26/h3-4,6,8-9,13,18-19,21H,5,7,10-12,14-16H2,1-2H3
• InChIKey: ASTNFALNNJOKND-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 104.47 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.43
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[(6-cyano-7,8-dihydro-5H-borinino[4,3-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide?

The IUPAC name of 2-[4-[6-[(6-cyano-7,8-dihydro-5H-borinino[4,3-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide (CID 176923178) is 2-[4-[6-[(6-cyano-7,8-dihydro-5H-borinino[4,3-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide.

What is the SMILES notation for 2-[4-[6-[(6-cyano-7,8-dihydro-5H-borinino[4,3-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide?

The canonical SMILES for 2-[4-[6-[(6-cyano-7,8-dihydro-5H-borinino[4,3-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide is CC(C)N(CC(F)(F)F)C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3CB(C#N)CC4)C2)C1.

What is the InChIKey of 2-[4-[6-[(6-cyano-7,8-dihydro-5H-borinino[4,3-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide?

The InChIKey is ASTNFALNNJOKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BF4N6O3/c1-19(2)42(16-31(34,35)36)29(43)22-9-20(33)3-4-25(22)45-27-13-38-18-40-28(27)41-14-30(15-41)10-21(11-30)44-26-6-8-39-24-5-7-32(17-37)12-23(24)26/h3-4,6,8-9,13,18-19,21H,5,7,10-12,14-16H2,1-2H3.

What are the key properties of 2-[4-[6-[(6-cyano-7,8-dihydro-5H-borinino[4,3-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide?

2-[4-[6-[(6-cyano-7,8-dihydro-5H-borinino[4,3-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 622.43 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[(6-cyano-7,8-dihydro-5H-borinino[4,3-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 176923178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).