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

C42H39F5N8O2 — CID 59453008

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(N2CCC(N3CCC(C(F)(F)F)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C42H39F5N8O2/c1-57-35-25-30(54-22-16-29(17-23-54)53-20-14-28(15-21-53)42(45,46)47)11-12-33(35)49-41-48-18-13-34(50-41)39-37(51-36-10-2-3-19-55(36)39)26-6-4-7-27(24-26)40(56)52-38-31(43)8-5-9-32(38)44/h2-13,18-19,24-25,28-29H,14-17,20-23H2,1H3,(H,52,56)(H,48,49,50)
InChIKeyKJPGZMLTGYOXBT-UHFFFAOYSA-N
MW782.82 g/mol
LogP8.98
Rot. Bonds9

About N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[4-(trifluoromethyl)piperidin-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-methoxy-4-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59453008) has the molecular formula C42H39F5N8O2 and a molecular weight of 782.82 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[4-(trifluoromethyl)piperidin-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-methoxy-4-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59453008
Molecular FormulaC42H39F5N8O2
Molecular Weight782.82 g/mol
Exact Mass782.31
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(N2CCC(N3CCC(C(F)(F)F)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C42H39F5N8O2/c1-57-35-25-30(54-22-16-29(17-23-54)53-20-14-28(15-21-53)42(45,46)47)11-12-33(35)49-41-48-18-13-34(50-41)39-37(51-36-10-2-3-19-55(36)39)26-6-4-7-27(24-26)40(56)52-38-31(43)8-5-9-32(38)44/h2-13,18-19,24-25,28-29H,14-17,20-23H2,1H3,(H,52,56)(H,48,49,50)
InChIKeyKJPGZMLTGYOXBT-UHFFFAOYSA-N
XLogP8.98
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.82
LogP ≤ 58.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[4-(trifluoromethyl)piperidin-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-methoxy-4-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59453008) is N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[4-(trifluoromethyl)piperidin-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-methoxy-4-[4-[4-(trifluoromethyl)piperidin-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-methoxy-4-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is COc1cc(N2CCC(N3CCC(C(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-methoxy-4-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is KJPGZMLTGYOXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39F5N8O2/c1-57-35-25-30(54-22-16-29(17-23-54)53-20-14-28(15-21-53)42(45,46)47)11-12-33(35)49-41-48-18-13-34(50-41)39-37(51-36-10-2-3-19-55(36)39)26-6-4-7-27(24-26)40(56)52-38-31(43)8-5-9-32(38)44/h2-13,18-19,24-25,28-29H,14-17,20-23H2,1H3,(H,52,56)(H,48,49,50).
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[4-(trifluoromethyl)piperidin-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-methoxy-4-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 782.82 g/mol, XLogP of 8.98, 9 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-methoxy-4-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59453008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).