N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]benzamide

C42H39F5N8O2 — CID 59452959

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3cc(C(F)(F)F)ccn23)n1
InChIInChI=1S/C42H39F5N8O2/c1-57-35-25-30(54-20-15-29(16-21-54)53-18-3-2-4-19-53)11-12-33(35)49-41-48-17-13-34(50-41)39-37(51-36-24-28(42(45,46)47)14-22-55(36)39)26-7-5-8-27(23-26)40(56)52-38-31(43)9-6-10-32(38)44/h5-14,17,22-25,29H,2-4,15-16,18-21H2,1H3,(H,52,56)(H,48,49,50)
InChIKeyPLJWZPSLKLSKSM-UHFFFAOYSA-N
MW782.82 g/mol
LogP9.21
Rot. Bonds9

About N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]benzamide

N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452959) 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-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59452959
Molecular FormulaC42H39F5N8O2
Molecular Weight782.82 g/mol
Exact Mass782.31
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3cc(C(F)(F)F)ccn23)n1
InChIInChI=1S/C42H39F5N8O2/c1-57-35-25-30(54-20-15-29(16-21-54)53-18-3-2-4-19-53)11-12-33(35)49-41-48-17-13-34(50-41)39-37(51-36-24-28(42(45,46)47)14-22-55(36)39)26-7-5-8-27(23-26)40(56)52-38-31(43)9-6-10-32(38)44/h5-14,17,22-25,29H,2-4,15-16,18-21H2,1H3,(H,52,56)(H,48,49,50)
InChIKeyPLJWZPSLKLSKSM-UHFFFAOYSA-N
XLogP9.21
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 ≤ 59.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 25123829
3-[3-[2-[4-[4-(azepan-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide
CID 59452832
N-(2,6-difluorophenyl)-5-[7-fluoro-3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide
CID 59452936
N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452740
N-(4-chloro-2-fluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59860265
N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452719
N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-5-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 71165205
N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[(2S)-2-methylmorpholin-4-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 71044057
N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452791
N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[1-(2-fluoroethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452746
N-(2,3-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperidin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 68723000
N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[1-(2-methylsulfonylethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452695

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]benzamide?
The IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452959) is N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-7-(trifluoromethyl)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-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]benzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]benzamide is COc1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3cc(C(F)(F)F)ccn23)n1.
What is the InChIKey of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is PLJWZPSLKLSKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39F5N8O2/c1-57-35-25-30(54-20-15-29(16-21-54)53-18-3-2-4-19-53)11-12-33(35)49-41-48-17-13-34(50-41)39-37(51-36-24-28(42(45,46)47)14-22-55(36)39)26-7-5-8-27(23-26)40(56)52-38-31(43)9-6-10-32(38)44/h5-14,17,22-25,29H,2-4,15-16,18-21H2,1H3,(H,52,56)(H,48,49,50).
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 782.82 g/mol, XLogP of 9.21, 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-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).