N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide

C43H44F3N9O3 — CID 59452740

About N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide

N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452740) has the molecular formula C43H44F3N9O3 and a molecular weight of 791.88 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

• Compound Name: N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide
• PubChem CID: 59452740
• Molecular Formula: C43H44F3N9O3
• Molecular Weight: 791.88 g/mol
• Exact Mass: 791.35
• IUPAC Name: N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide
• SMILES: COc1ccn2c(-c3ccnc(Nc4ccc(N5CCC(N6CCN(CCF)CC6)CC5)cc4OC)n3)c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc2c1
• InChI: InChI=1S/C43H44F3N9O3/c1-57-32-14-19-55-38(27-32)50-39(28-5-3-6-29(25-28)42(56)51-40-33(45)7-4-8-34(40)46)41(55)36-11-16-47-43(49-36)48-35-10-9-31(26-37(35)58-2)53-17-12-30(13-18-53)54-23-21-52(20-15-44)22-24-54/h3-11,14,16,19,25-27,30H,12-13,15,17-18,20-24H2,1-2H3,(H,51,56)(H,47,48,49)
• InChIKey: LZDAHYSWEQKIOI-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 112.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.88
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide?

The IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452740) is N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide.

What is the SMILES notation for N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide?

The canonical SMILES for N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide is COc1ccn2c(-c3ccnc(Nc4ccc(N5CCC(N6CCN(CCF)CC6)CC5)cc4OC)n3)c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc2c1.

What is the InChIKey of N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide?

The InChIKey is LZDAHYSWEQKIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44F3N9O3/c1-57-32-14-19-55-38(27-32)50-39(28-5-3-6-29(25-28)42(56)51-40-33(45)7-4-8-34(40)46)41(55)36-11-16-47-43(49-36)48-35-10-9-31(26-37(35)58-2)53-17-12-30(13-18-53)54-23-21-52(20-15-44)22-24-54/h3-11,14,16,19,25-27,30H,12-13,15,17-18,20-24H2,1-2H3,(H,51,56)(H,47,48,49).

What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide?

N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 791.88 g/mol, XLogP of 7.31, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).