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

C44H47F2N9O4S — CID 59452695

About N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[1-(2-methylsulfonylethyl)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-methylsulfonylethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452695) has the molecular formula C44H47F2N9O4S and a molecular weight of 835.98 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[1-(2-methylsulfonylethyl)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-methylsulfonylethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
• PubChem CID: 59452695
• Molecular Formula: C44H47F2N9O4S
• Molecular Weight: 835.98 g/mol
• Exact Mass: 835.34
• IUPAC Name: N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[1-(2-methylsulfonylethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
• SMILES: CCOc1cc(N2CCN(C3CCN(CCS(C)(=O)=O)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
• InChI: InChI=1S/C44H47F2N9O4S/c1-3-59-38-29-33(54-24-22-53(23-25-54)32-16-20-52(21-17-32)26-27-60(2,57)58)13-14-36(38)48-44-47-18-15-37(49-44)42-40(50-39-12-4-5-19-55(39)42)30-8-6-9-31(28-30)43(56)51-41-34(45)10-7-11-35(41)46/h4-15,18-19,28-29,32H,3,16-17,20-27H2,1-2H3,(H,51,56)(H,47,48,49)
• InChIKey: ZRBXIDVFBISSPM-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 137.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.98
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-methylsulfonylethyl)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-methylsulfonylethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452695) is N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[1-(2-methylsulfonylethyl)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-methylsulfonylethyl)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-methylsulfonylethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is CCOc1cc(N2CCN(C3CCN(CCS(C)(=O)=O)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-methylsulfonylethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?

The InChIKey is ZRBXIDVFBISSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47F2N9O4S/c1-3-59-38-29-33(54-24-22-53(23-25-54)32-16-20-52(21-17-32)26-27-60(2,57)58)13-14-36(38)48-44-47-18-15-37(49-44)42-40(50-39-12-4-5-19-55(39)42)30-8-6-9-31(28-30)43(56)51-41-34(45)10-7-11-35(41)46/h4-15,18-19,28-29,32H,3,16-17,20-27H2,1-2H3,(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-methylsulfonylethyl)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-methylsulfonylethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 835.98 g/mol, XLogP of 6.76, 13 rotatable bonds, 2 hydrogen bond donors, and 12 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-methylsulfonylethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).