N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

C43H44F3N9O2 — CID 59452996

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(N2CCC(N3CCN(CCF)CC3)CC2)c(C)cc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C43H44F3N9O2/c1-28-25-35(37(57-2)27-36(28)54-18-13-31(14-19-54)53-23-21-52(20-15-44)22-24-53)49-43-47-16-12-34(48-43)41-39(50-38-11-3-4-17-55(38)41)29-7-5-8-30(26-29)42(56)51-40-32(45)9-6-10-33(40)46/h3-12,16-17,25-27,31H,13-15,18-24H2,1-2H3,(H,51,56)(H,47,48,49)
InChIKeySCKOHCSPWDYIMJ-UHFFFAOYSA-N
MW775.88 g/mol
LogP7.61
Rot. Bonds11

About N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452996) has the molecular formula C43H44F3N9O2 and a molecular weight of 775.88 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59452996
Molecular FormulaC43H44F3N9O2
Molecular Weight775.88 g/mol
Exact Mass775.36
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(N2CCC(N3CCN(CCF)CC3)CC2)c(C)cc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C43H44F3N9O2/c1-28-25-35(37(57-2)27-36(28)54-18-13-31(14-19-54)53-23-21-52(20-15-44)22-24-53)49-43-47-16-12-34(48-43)41-39(50-38-11-3-4-17-55(38)41)29-7-5-8-30(26-29)42(56)51-40-32(45)9-6-10-33(40)46/h3-12,16-17,25-27,31H,13-15,18-24H2,1-2H3,(H,51,56)(H,47,48,49)
InChIKeySCKOHCSPWDYIMJ-UHFFFAOYSA-N
XLogP7.61
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.88
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452996) is N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxy-5-methylanilino]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-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is COc1cc(N2CCC(N3CCN(CCF)CC3)CC2)c(C)cc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.
What is the InChIKey of N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is SCKOHCSPWDYIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44F3N9O2/c1-28-25-35(37(57-2)27-36(28)54-18-13-31(14-19-54)53-23-21-52(20-15-44)22-24-53)49-43-47-16-12-34(48-43)41-39(50-38-11-3-4-17-55(38)41)29-7-5-8-30(26-29)42(56)51-40-32(45)9-6-10-33(40)46/h3-12,16-17,25-27,31H,13-15,18-24H2,1-2H3,(H,51,56)(H,47,48,49).
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 775.88 g/mol, XLogP of 7.61, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).