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

C44H44F5N9O2 — CID 59452796

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCCOc1cc(N2CCC(N3CCN(CCC(F)(F)F)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C44H44F5N9O2/c1-2-60-37-28-32(56-20-15-31(16-21-56)57-25-23-55(24-26-57)22-17-44(47,48)49)12-13-35(37)51-43-50-18-14-36(52-43)41-39(53-38-11-3-4-19-58(38)41)29-7-5-8-30(27-29)42(59)54-40-33(45)9-6-10-34(40)46/h3-14,18-19,27-28,31H,2,15-17,20-26H2,1H3,(H,54,59)(H,50,51,52)
InChIKeyXXFVZGIXAUHHPA-UHFFFAOYSA-N
MW825.89 g/mol
LogP8.67
Rot. Bonds12

About N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[4-(3,3,3-trifluoropropyl)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-(3,3,3-trifluoropropyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452796) has the molecular formula C44H44F5N9O2 and a molecular weight of 825.89 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[4-(3,3,3-trifluoropropyl)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-(3,3,3-trifluoropropyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59452796
Molecular FormulaC44H44F5N9O2
Molecular Weight825.89 g/mol
Exact Mass825.35
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCCOc1cc(N2CCC(N3CCN(CCC(F)(F)F)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C44H44F5N9O2/c1-2-60-37-28-32(56-20-15-31(16-21-56)57-25-23-55(24-26-57)22-17-44(47,48)49)12-13-35(37)51-43-50-18-14-36(52-43)41-39(53-38-11-3-4-19-58(38)41)29-7-5-8-30(27-29)42(59)54-40-33(45)9-6-10-34(40)46/h3-14,18-19,27-28,31H,2,15-17,20-26H2,1H3,(H,54,59)(H,50,51,52)
InChIKeyXXFVZGIXAUHHPA-UHFFFAOYSA-N
XLogP8.67
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.89
LogP ≤ 58.67
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-(3,3,3-trifluoropropyl)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-(3,3,3-trifluoropropyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452796) is N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[4-(3,3,3-trifluoropropyl)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-(3,3,3-trifluoropropyl)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-(3,3,3-trifluoropropyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is CCOc1cc(N2CCC(N3CCN(CCC(F)(F)F)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-(3,3,3-trifluoropropyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is XXFVZGIXAUHHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44F5N9O2/c1-2-60-37-28-32(56-20-15-31(16-21-56)57-25-23-55(24-26-57)22-17-44(47,48)49)12-13-35(37)51-43-50-18-14-36(52-43)41-39(53-38-11-3-4-19-58(38)41)29-7-5-8-30(27-29)42(59)54-40-33(45)9-6-10-34(40)46/h3-14,18-19,27-28,31H,2,15-17,20-26H2,1H3,(H,54,59)(H,50,51,52).
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[4-(3,3,3-trifluoropropyl)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-(3,3,3-trifluoropropyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 825.89 g/mol, XLogP of 8.67, 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-(3,3,3-trifluoropropyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).