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

C43H44F3N9O2 — CID 59452937

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCCOc1cc(N2CCC(N3CCN(CCF)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C43H44F3N9O2/c1-2-57-37-28-32(53-20-15-31(16-21-53)54-25-23-52(22-17-44)24-26-54)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)
InChIKeyIEXAEHAHMUVCRY-UHFFFAOYSA-N
MW775.88 g/mol
LogP7.69
Rot. Bonds12

About N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-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-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452937) 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-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59452937
Molecular FormulaC43H44F3N9O2
Molecular Weight775.88 g/mol
Exact Mass775.36
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCCOc1cc(N2CCC(N3CCN(CCF)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C43H44F3N9O2/c1-2-57-37-28-32(53-20-15-31(16-21-53)54-25-23-52(22-17-44)24-26-54)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)
InChIKeyIEXAEHAHMUVCRY-UHFFFAOYSA-N
XLogP7.69
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.88
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-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-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452937) is N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-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-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-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-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is CCOc1cc(N2CCC(N3CCN(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-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is IEXAEHAHMUVCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44F3N9O2/c1-2-57-37-28-32(53-20-15-31(16-21-53)54-25-23-52(22-17-44)24-26-54)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-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-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-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-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-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).