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

C43H43F4N9O2 — CID 59452689

IUPAC3-[3-[2-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide
SMILESCCOc1cc(N2CCC(N3CCN(CC(F)F)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C43H43F4N9O2/c1-2-58-36-26-31(54-19-15-30(16-20-54)55-23-21-53(22-24-55)27-37(46)47)12-13-34(36)49-43-48-17-14-35(50-43)41-39(51-38-11-3-4-18-56(38)41)28-7-5-8-29(25-28)42(57)52-40-32(44)9-6-10-33(40)45/h3-14,17-18,25-26,30,37H,2,15-16,19-24,27H2,1H3,(H,52,57)(H,48,49,50)
InChIKeyPYJDXWHQSYUUTM-UHFFFAOYSA-N
MW793.87 g/mol
LogP7.98
Rot. Bonds12

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

3-[3-[2-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide (PubChem CID 59452689) has the molecular formula C43H43F4N9O2 and a molecular weight of 793.87 g/mol. Its IUPAC name is 3-[3-[2-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide.

Molecular Properties

Compound Name3-[3-[2-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide
PubChem CID59452689
Molecular FormulaC43H43F4N9O2
Molecular Weight793.87 g/mol
Exact Mass793.35
IUPAC Name3-[3-[2-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide
SMILESCCOc1cc(N2CCC(N3CCN(CC(F)F)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C43H43F4N9O2/c1-2-58-36-26-31(54-19-15-30(16-20-54)55-23-21-53(22-24-55)27-37(46)47)12-13-34(36)49-43-48-17-14-35(50-43)41-39(51-38-11-3-4-18-56(38)41)28-7-5-8-29(25-28)42(57)52-40-32(44)9-6-10-33(40)45/h3-14,17-18,25-26,30,37H,2,15-16,19-24,27H2,1H3,(H,52,57)(H,48,49,50)
InChIKeyPYJDXWHQSYUUTM-UHFFFAOYSA-N
XLogP7.98
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.87
LogP ≤ 57.98
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 3-[3-[2-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide?
The IUPAC name of 3-[3-[2-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide (CID 59452689) is 3-[3-[2-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide.
What is the SMILES notation for 3-[3-[2-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide?
The canonical SMILES for 3-[3-[2-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide is CCOc1cc(N2CCC(N3CCN(CC(F)F)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.
What is the InChIKey of 3-[3-[2-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide?
The InChIKey is PYJDXWHQSYUUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43F4N9O2/c1-2-58-36-26-31(54-19-15-30(16-20-54)55-23-21-53(22-24-55)27-37(46)47)12-13-34(36)49-43-48-17-14-35(50-43)41-39(51-38-11-3-4-18-56(38)41)28-7-5-8-29(25-28)42(57)52-40-32(44)9-6-10-33(40)45/h3-14,17-18,25-26,30,37H,2,15-16,19-24,27H2,1H3,(H,52,57)(H,48,49,50).
What are the key properties of 3-[3-[2-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide?
3-[3-[2-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide has a molecular weight of 793.87 g/mol, XLogP of 7.98, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide is sourced from PubChem (CID 59452689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).