N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-3-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

C44H46F2N8O3 — CID 59452657

IUPACN-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-3-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCCOc1ccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc(N4CCC(N5CCCCC5)CC4)c(C)c3OC)n2)cc1C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C44H46F2N8O3/c1-4-57-37-17-14-29(27-31(37)43(55)51-40-32(45)11-10-12-33(40)46)39-41(54-24-9-6-13-38(54)50-39)34-18-21-47-44(48-34)49-35-15-16-36(28(2)42(35)56-3)53-25-19-30(20-26-53)52-22-7-5-8-23-52/h6,9-18,21,24,27,30H,4-5,7-8,19-20,22-23,25-26H2,1-3H3,(H,51,55)(H,47,48,49)
InChIKeyNQBOWNPIRYVPJI-UHFFFAOYSA-N
MW772.90 g/mol
LogP8.90
Rot. Bonds11

About N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-3-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-3-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452657) has the molecular formula C44H46F2N8O3 and a molecular weight of 772.90 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-3-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-3-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59452657
Molecular FormulaC44H46F2N8O3
Molecular Weight772.90 g/mol
Exact Mass772.37
IUPAC NameN-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-3-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCCOc1ccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc(N4CCC(N5CCCCC5)CC4)c(C)c3OC)n2)cc1C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C44H46F2N8O3/c1-4-57-37-17-14-29(27-31(37)43(55)51-40-32(45)11-10-12-33(40)46)39-41(54-24-9-6-13-38(54)50-39)34-18-21-47-44(48-34)49-35-15-16-36(28(2)42(35)56-3)53-25-19-30(20-26-53)52-22-7-5-8-23-52/h6,9-18,21,24,27,30H,4-5,7-8,19-20,22-23,25-26H2,1-3H3,(H,51,55)(H,47,48,49)
InChIKeyNQBOWNPIRYVPJI-UHFFFAOYSA-N
XLogP8.90
TPSA109.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.90
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-3-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The IUPAC name of N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-3-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452657) is N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-3-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-3-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-3-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is CCOc1ccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc(N4CCC(N5CCCCC5)CC4)c(C)c3OC)n2)cc1C(=O)Nc1c(F)cccc1F.
What is the InChIKey of N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-3-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is NQBOWNPIRYVPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46F2N8O3/c1-4-57-37-17-14-29(27-31(37)43(55)51-40-32(45)11-10-12-33(40)46)39-41(54-24-9-6-13-38(54)50-39)34-18-21-47-44(48-34)49-35-15-16-36(28(2)42(35)56-3)53-25-19-30(20-26-53)52-22-7-5-8-23-52/h6,9-18,21,24,27,30H,4-5,7-8,19-20,22-23,25-26H2,1-3H3,(H,51,55)(H,47,48,49).
What are the key properties of N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-3-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-3-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 772.90 g/mol, XLogP of 8.90, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-3-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).