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

C40H39F2N7O2 — CID 59452922

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[1-(2-methylpropyl)piperidin-4-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(C2CCN(CC(C)C)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C40H39F2N7O2/c1-25(2)24-48-20-16-26(17-21-48)27-13-14-32(34(23-27)51-3)44-40-43-18-15-33(45-40)38-36(46-35-12-4-5-19-49(35)38)28-8-6-9-29(22-28)39(50)47-37-30(41)10-7-11-31(37)42/h4-15,18-19,22-23,25-26H,16-17,20-21,24H2,1-3H3,(H,47,50)(H,43,44,45)
InChIKeyNLXYXFYLQBTRCZ-UHFFFAOYSA-N
MW687.80 g/mol
LogP8.58
Rot. Bonds10

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

N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[1-(2-methylpropyl)piperidin-4-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452922) has the molecular formula C40H39F2N7O2 and a molecular weight of 687.80 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[1-(2-methylpropyl)piperidin-4-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[1-(2-methylpropyl)piperidin-4-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59452922
Molecular FormulaC40H39F2N7O2
Molecular Weight687.80 g/mol
Exact Mass687.31
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[1-(2-methylpropyl)piperidin-4-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(C2CCN(CC(C)C)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C40H39F2N7O2/c1-25(2)24-48-20-16-26(17-21-48)27-13-14-32(34(23-27)51-3)44-40-43-18-15-33(45-40)38-36(46-35-12-4-5-19-49(35)38)28-8-6-9-29(22-28)39(50)47-37-30(41)10-7-11-31(37)42/h4-15,18-19,22-23,25-26H,16-17,20-21,24H2,1-3H3,(H,47,50)(H,43,44,45)
InChIKeyNLXYXFYLQBTRCZ-UHFFFAOYSA-N
XLogP8.58
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.80
LogP ≤ 58.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[1-(2-methylpropyl)piperidin-4-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[1-(2-methylpropyl)piperidin-4-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452922) is N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[1-(2-methylpropyl)piperidin-4-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[1-(2-methylpropyl)piperidin-4-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[1-(2-methylpropyl)piperidin-4-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is COc1cc(C2CCN(CC(C)C)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.
What is the InChIKey of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[1-(2-methylpropyl)piperidin-4-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is NLXYXFYLQBTRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F2N7O2/c1-25(2)24-48-20-16-26(17-21-48)27-13-14-32(34(23-27)51-3)44-40-43-18-15-33(45-40)38-36(46-35-12-4-5-19-49(35)38)28-8-6-9-29(22-28)39(50)47-37-30(41)10-7-11-31(37)42/h4-15,18-19,22-23,25-26H,16-17,20-21,24H2,1-3H3,(H,47,50)(H,43,44,45).
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[1-(2-methylpropyl)piperidin-4-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[1-(2-methylpropyl)piperidin-4-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 687.80 g/mol, XLogP of 8.58, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[1-(2-methylpropyl)piperidin-4-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).