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

C42H40F3N9O3 — CID 59452918

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)-3-oxopiperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(N2CCC(N3CCN(CCF)C(=O)C3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C42H40F3N9O3/c1-57-35-25-30(51-19-14-29(15-20-51)53-23-22-52(21-16-43)37(55)26-53)11-12-33(35)47-42-46-17-13-34(48-42)40-38(49-36-10-2-3-18-54(36)40)27-6-4-7-28(24-27)41(56)50-39-31(44)8-5-9-32(39)45/h2-13,17-18,24-25,29H,14-16,19-23,26H2,1H3,(H,50,56)(H,46,47,48)
InChIKeyHZYBLRXYLBWBTC-UHFFFAOYSA-N
MW775.84 g/mol
LogP6.82
Rot. Bonds11

About N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)-3-oxopiperazin-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-[4-(2-fluoroethyl)-3-oxopiperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452918) has the molecular formula C42H40F3N9O3 and a molecular weight of 775.84 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)-3-oxopiperazin-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-[4-(2-fluoroethyl)-3-oxopiperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59452918
Molecular FormulaC42H40F3N9O3
Molecular Weight775.84 g/mol
Exact Mass775.32
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)-3-oxopiperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(N2CCC(N3CCN(CCF)C(=O)C3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C42H40F3N9O3/c1-57-35-25-30(51-19-14-29(15-20-51)53-23-22-52(21-16-43)37(55)26-53)11-12-33(35)47-42-46-17-13-34(48-42)40-38(49-36-10-2-3-18-54(36)40)27-6-4-7-28(24-27)41(56)50-39-31(44)8-5-9-32(39)45/h2-13,17-18,24-25,29H,14-16,19-23,26H2,1H3,(H,50,56)(H,46,47,48)
InChIKeyHZYBLRXYLBWBTC-UHFFFAOYSA-N
XLogP6.82
TPSA120.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.84
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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)-3-oxopiperazin-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-[4-(2-fluoroethyl)-3-oxopiperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452918) is N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)-3-oxopiperazin-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-[4-(2-fluoroethyl)-3-oxopiperazin-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-[4-(2-fluoroethyl)-3-oxopiperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is COc1cc(N2CCC(N3CCN(CCF)C(=O)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-[4-(2-fluoroethyl)-3-oxopiperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is HZYBLRXYLBWBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40F3N9O3/c1-57-35-25-30(51-19-14-29(15-20-51)53-23-22-52(21-16-43)37(55)26-53)11-12-33(35)47-42-46-17-13-34(48-42)40-38(49-36-10-2-3-18-54(36)40)27-6-4-7-28(24-27)41(56)50-39-31(44)8-5-9-32(39)45/h2-13,17-18,24-25,29H,14-16,19-23,26H2,1H3,(H,50,56)(H,46,47,48).
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)-3-oxopiperazin-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-[4-(2-fluoroethyl)-3-oxopiperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 775.84 g/mol, XLogP of 6.82, 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)-3-oxopiperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).