N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[1-(2-fluoroethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

C43H44F3N9O2 — CID 59452746

About N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[1-(2-fluoroethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[1-(2-fluoroethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452746) has the molecular formula C43H44F3N9O2 and a molecular weight of 775.88 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[1-(2-fluoroethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

• Compound Name: N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[1-(2-fluoroethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
• PubChem CID: 59452746
• Molecular Formula: C43H44F3N9O2
• Molecular Weight: 775.88 g/mol
• Exact Mass: 775.36
• IUPAC Name: N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[1-(2-fluoroethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
• SMILES: CCOc1cc(N2CCN(C3CCN(CCF)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
• InChI: InChI=1S/C43H44F3N9O2/c1-2-57-37-28-32(54-25-23-53(24-26-54)31-15-20-52(21-16-31)22-17-44)12-13-35(37)48-43-47-18-14-36(49-43)41-39(50-38-11-3-4-19-55(38)41)29-7-5-8-30(27-29)42(56)51-40-33(45)9-6-10-34(40)46/h3-14,18-19,27-28,31H,2,15-17,20-26H2,1H3,(H,51,56)(H,47,48,49)
• InChIKey: UPVDFQQBOKAQNJ-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 103.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.88
LogP ≤ 5	7.69
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 N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[1-(2-fluoroethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?

The IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[1-(2-fluoroethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452746) is N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[1-(2-fluoroethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

What is the SMILES notation for N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[1-(2-fluoroethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?

The canonical SMILES for N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[1-(2-fluoroethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is CCOc1cc(N2CCN(C3CCN(CCF)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.

What is the InChIKey of N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[1-(2-fluoroethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?

The InChIKey is UPVDFQQBOKAQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44F3N9O2/c1-2-57-37-28-32(54-25-23-53(24-26-54)31-15-20-52(21-16-31)22-17-44)12-13-35(37)48-43-47-18-14-36(49-43)41-39(50-38-11-3-4-19-55(38)41)29-7-5-8-30(27-29)42(56)51-40-33(45)9-6-10-34(40)46/h3-14,18-19,27-28,31H,2,15-17,20-26H2,1H3,(H,51,56)(H,47,48,49).

What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[1-(2-fluoroethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?

N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[1-(2-fluoroethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 775.88 g/mol, XLogP of 7.69, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[1-(2-fluoroethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).