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

C41H38F4N8O2 — CID 59452903

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[4-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(N2CCC(N3CCCC(F)(F)C3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C41H38F4N8O2/c1-55-34-24-29(51-21-15-28(16-22-51)52-19-6-17-41(44,45)25-52)12-13-32(34)47-40-46-18-14-33(48-40)38-36(49-35-11-2-3-20-53(35)38)26-7-4-8-27(23-26)39(54)50-37-30(42)9-5-10-31(37)43/h2-5,7-14,18,20,23-24,28H,6,15-17,19,21-22,25H2,1H3,(H,50,54)(H,46,47,48)
InChIKeyOWIJBTMYCYTUAQ-UHFFFAOYSA-N
MW750.80 g/mol
LogP8.44
Rot. Bonds9

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

N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452903) has the molecular formula C41H38F4N8O2 and a molecular weight of 750.80 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-3-[3-[2-[4-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59452903
Molecular FormulaC41H38F4N8O2
Molecular Weight750.80 g/mol
Exact Mass750.31
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[4-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(N2CCC(N3CCCC(F)(F)C3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C41H38F4N8O2/c1-55-34-24-29(51-21-15-28(16-22-51)52-19-6-17-41(44,45)25-52)12-13-32(34)47-40-46-18-14-33(48-40)38-36(49-35-11-2-3-20-53(35)38)26-7-4-8-27(23-26)39(54)50-37-30(42)9-5-10-31(37)43/h2-5,7-14,18,20,23-24,28H,6,15-17,19,21-22,25H2,1H3,(H,50,54)(H,46,47,48)
InChIKeyOWIJBTMYCYTUAQ-UHFFFAOYSA-N
XLogP8.44
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.80
LogP ≤ 58.44
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-[4-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452903) is N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyanilino]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-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is COc1cc(N2CCC(N3CCCC(F)(F)C3)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-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is OWIJBTMYCYTUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38F4N8O2/c1-55-34-24-29(51-21-15-28(16-22-51)52-19-6-17-41(44,45)25-52)12-13-32(34)47-40-46-18-14-33(48-40)38-36(49-35-11-2-3-20-53(35)38)26-7-4-8-27(23-26)39(54)50-37-30(42)9-5-10-31(37)43/h2-5,7-14,18,20,23-24,28H,6,15-17,19,21-22,25H2,1H3,(H,50,54)(H,46,47,48).
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 750.80 g/mol, XLogP of 8.44, 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-[4-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).