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

C42H42F2N8O2 — CID 59452849

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCCOc1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C42H42F2N8O2/c1-2-54-36-27-31(51-24-18-30(19-25-51)50-21-5-3-6-22-50)15-16-34(36)46-42-45-20-17-35(47-42)40-38(48-37-14-4-7-23-52(37)40)28-10-8-11-29(26-28)41(53)49-39-32(43)12-9-13-33(39)44/h4,7-17,20,23,26-27,30H,2-3,5-6,18-19,21-22,24-25H2,1H3,(H,49,53)(H,45,46,47)
InChIKeyIOKRNTQLZRXELZ-UHFFFAOYSA-N
MW728.85 g/mol
LogP8.59
Rot. Bonds10

About N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-(4-piperidin-1-ylpiperidin-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-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452849) has the molecular formula C42H42F2N8O2 and a molecular weight of 728.85 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-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)-3-[3-[2-[2-ethoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59452849
Molecular FormulaC42H42F2N8O2
Molecular Weight728.85 g/mol
Exact Mass728.34
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCCOc1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C42H42F2N8O2/c1-2-54-36-27-31(51-24-18-30(19-25-51)50-21-5-3-6-22-50)15-16-34(36)46-42-45-20-17-35(47-42)40-38(48-37-14-4-7-23-52(37)40)28-10-8-11-29(26-28)41(53)49-39-32(43)12-9-13-33(39)44/h4,7-17,20,23,26-27,30H,2-3,5-6,18-19,21-22,24-25H2,1H3,(H,49,53)(H,45,46,47)
InChIKeyIOKRNTQLZRXELZ-UHFFFAOYSA-N
XLogP8.59
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.85
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-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)-3-[3-[2-[2-ethoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452849) is N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-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)-3-[3-[2-[2-ethoxy-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)-3-[3-[2-[2-ethoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is CCOc1cc(N2CCC(N3CCCCC3)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-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is IOKRNTQLZRXELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F2N8O2/c1-2-54-36-27-31(51-24-18-30(19-25-51)50-21-5-3-6-22-50)15-16-34(36)46-42-45-20-17-35(47-42)40-38(48-37-14-4-7-23-52(37)40)28-10-8-11-29(26-28)41(53)49-39-32(43)12-9-13-33(39)44/h4,7-17,20,23,26-27,30H,2-3,5-6,18-19,21-22,24-25H2,1H3,(H,49,53)(H,45,46,47).
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-(4-piperidin-1-ylpiperidin-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-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 728.85 g/mol, XLogP of 8.59, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).