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

C43H44F2N8O2 — CID 59452683

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-propoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCCCOc1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C43H44F2N8O2/c1-2-26-55-37-28-32(52-24-18-31(19-25-52)51-21-5-3-6-22-51)15-16-35(37)47-43-46-20-17-36(48-43)41-39(49-38-14-4-7-23-53(38)41)29-10-8-11-30(27-29)42(54)50-40-33(44)12-9-13-34(40)45/h4,7-17,20,23,27-28,31H,2-3,5-6,18-19,21-22,24-26H2,1H3,(H,50,54)(H,46,47,48)
InChIKeyGJTVFKMEJTVXEL-UHFFFAOYSA-N
MW742.88 g/mol
LogP8.98
Rot. Bonds11

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

N-(2,6-difluorophenyl)-3-[3-[2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-propoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452683) has the molecular formula C43H44F2N8O2 and a molecular weight of 742.88 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-propoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-3-[3-[2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-propoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59452683
Molecular FormulaC43H44F2N8O2
Molecular Weight742.88 g/mol
Exact Mass742.36
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-propoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCCCOc1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C43H44F2N8O2/c1-2-26-55-37-28-32(52-24-18-31(19-25-52)51-21-5-3-6-22-51)15-16-35(37)47-43-46-20-17-36(48-43)41-39(49-38-14-4-7-23-53(38)41)29-10-8-11-30(27-29)42(54)50-40-33(44)12-9-13-34(40)45/h4,7-17,20,23,27-28,31H,2-3,5-6,18-19,21-22,24-26H2,1H3,(H,50,54)(H,46,47,48)
InChIKeyGJTVFKMEJTVXEL-UHFFFAOYSA-N
XLogP8.98
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.88
LogP ≤ 58.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-propoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-propoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452683) is N-(2,6-difluorophenyl)-3-[3-[2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-propoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-3-[3-[2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-propoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-3-[3-[2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-propoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is CCCOc1cc(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-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-propoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is GJTVFKMEJTVXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44F2N8O2/c1-2-26-55-37-28-32(52-24-18-31(19-25-52)51-21-5-3-6-22-51)15-16-35(37)47-43-46-20-17-36(48-43)41-39(49-38-14-4-7-23-53(38)41)29-10-8-11-30(27-29)42(54)50-40-33(44)12-9-13-34(40)45/h4,7-17,20,23,27-28,31H,2-3,5-6,18-19,21-22,24-26H2,1H3,(H,50,54)(H,46,47,48).
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-propoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-3-[3-[2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-propoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 742.88 g/mol, XLogP of 8.98, 11 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-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-propoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).