N-(2,6-difluorophenyl)-5-[3-[2-[5-fluoro-2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide

C39H36F3N7O3 — CID 59453007

IUPACN-(2,6-difluorophenyl)-5-[3-[2-[5-fluoro-2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide
SMILESCOc1cc(CCN2CCCCC2)c(F)cc1Nc1nccc(-c2c(-c3ccc(OC)c(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C39H36F3N7O3/c1-51-32-13-12-25(21-26(32)38(50)47-36-27(40)9-8-10-28(36)41)35-37(49-19-7-4-11-34(49)46-35)30-14-16-43-39(44-30)45-31-23-29(42)24(22-33(31)52-2)15-20-48-17-5-3-6-18-48/h4,7-14,16,19,21-23H,3,5-6,15,17-18,20H2,1-2H3,(H,47,50)(H,43,44,45)
InChIKeyUMXBGUZULWRTOF-UHFFFAOYSA-N
MW707.76 g/mol
LogP7.92
Rot. Bonds11

About N-(2,6-difluorophenyl)-5-[3-[2-[5-fluoro-2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide

N-(2,6-difluorophenyl)-5-[3-[2-[5-fluoro-2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide (PubChem CID 59453007) has the molecular formula C39H36F3N7O3 and a molecular weight of 707.76 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-5-[3-[2-[5-fluoro-2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-5-[3-[2-[5-fluoro-2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide
PubChem CID59453007
Molecular FormulaC39H36F3N7O3
Molecular Weight707.76 g/mol
Exact Mass707.28
IUPAC NameN-(2,6-difluorophenyl)-5-[3-[2-[5-fluoro-2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide
SMILESCOc1cc(CCN2CCCCC2)c(F)cc1Nc1nccc(-c2c(-c3ccc(OC)c(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C39H36F3N7O3/c1-51-32-13-12-25(21-26(32)38(50)47-36-27(40)9-8-10-28(36)41)35-37(49-19-7-4-11-34(49)46-35)30-14-16-43-39(44-30)45-31-23-29(42)24(22-33(31)52-2)15-20-48-17-5-3-6-18-48/h4,7-14,16,19,21-23H,3,5-6,15,17-18,20H2,1-2H3,(H,47,50)(H,43,44,45)
InChIKeyUMXBGUZULWRTOF-UHFFFAOYSA-N
XLogP7.92
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.76
LogP ≤ 57.92
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)-5-[3-[2-[5-fluoro-2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide?
The IUPAC name of N-(2,6-difluorophenyl)-5-[3-[2-[5-fluoro-2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide (CID 59453007) is N-(2,6-difluorophenyl)-5-[3-[2-[5-fluoro-2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-5-[3-[2-[5-fluoro-2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-5-[3-[2-[5-fluoro-2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide is COc1cc(CCN2CCCCC2)c(F)cc1Nc1nccc(-c2c(-c3ccc(OC)c(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.
What is the InChIKey of N-(2,6-difluorophenyl)-5-[3-[2-[5-fluoro-2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide?
The InChIKey is UMXBGUZULWRTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F3N7O3/c1-51-32-13-12-25(21-26(32)38(50)47-36-27(40)9-8-10-28(36)41)35-37(49-19-7-4-11-34(49)46-35)30-14-16-43-39(44-30)45-31-23-29(42)24(22-33(31)52-2)15-20-48-17-5-3-6-18-48/h4,7-14,16,19,21-23H,3,5-6,15,17-18,20H2,1-2H3,(H,47,50)(H,43,44,45).
What are the key properties of N-(2,6-difluorophenyl)-5-[3-[2-[5-fluoro-2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide?
N-(2,6-difluorophenyl)-5-[3-[2-[5-fluoro-2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide has a molecular weight of 707.76 g/mol, XLogP of 7.92, 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)-5-[3-[2-[5-fluoro-2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 59453007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).