2-[2-(azetidin-3-yl)ethyl]-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)benzamide

C32H35F2N5O — CID 146709359

IUPAC2-[2-(azetidin-3-yl)ethyl]-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)NC3=NCc4ccc(Cc5cc(F)cc(F)c5)cc43)c(CCC3CNC3)c2)CC1
InChIInChI=1S/C32H35F2N5O/c1-38-8-10-39(11-9-38)28-6-7-29(24(16-28)4-3-22-18-35-19-22)32(40)37-31-30-15-21(2-5-25(30)20-36-31)12-23-13-26(33)17-27(34)14-23/h2,5-7,13-17,22,35H,3-4,8-12,18-20H2,1H3,(H,36,37,40)
InChIKeyRAIKCRFCTBZJBH-UHFFFAOYSA-N
MW543.66 g/mol
LogP4.15
Rot. Bonds7

About 2-[2-(azetidin-3-yl)ethyl]-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)benzamide

2-[2-(azetidin-3-yl)ethyl]-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 146709359) has the molecular formula C32H35F2N5O and a molecular weight of 543.66 g/mol. Its IUPAC name is 2-[2-(azetidin-3-yl)ethyl]-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound Name2-[2-(azetidin-3-yl)ethyl]-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID146709359
Molecular FormulaC32H35F2N5O
Molecular Weight543.66 g/mol
Exact Mass543.28
IUPAC Name2-[2-(azetidin-3-yl)ethyl]-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)NC3=NCc4ccc(Cc5cc(F)cc(F)c5)cc43)c(CCC3CNC3)c2)CC1
InChIInChI=1S/C32H35F2N5O/c1-38-8-10-39(11-9-38)28-6-7-29(24(16-28)4-3-22-18-35-19-22)32(40)37-31-30-15-21(2-5-25(30)20-36-31)12-23-13-26(33)17-27(34)14-23/h2,5-7,13-17,22,35H,3-4,8-12,18-20H2,1H3,(H,36,37,40)
InChIKeyRAIKCRFCTBZJBH-UHFFFAOYSA-N
XLogP4.15
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.66
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Terephthalanilide,4''-di-2-imidazolin-2-yl-2-methyl-
CID 249631
2-benzyl-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1-oxo-3H-isoindole-5-carboxamide
CID 137648140
4-tert-butyl-N-[2-fluoro-3-[5-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide
CID 11851775
N-[3-[6-[4-(4-acetylpiperazine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide
CID 11852990
4-[[N-[(1S,2S,3S)-3-ethyl-2,4,4-trimethylcyclohexyl]-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2-fluoro-4-methylphenyl)ethyl]benzamide
CID 58154352
(2R)-N-[4-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-5-(2-methyl-5-propanoylphenyl)-3-oxopyrazin-2-yl]-2-methylbutanamide
CID 58581599
(2R)-N-[1-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-2-(2-methyl-3-propanoylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide
CID 58581645
(2R)-N-[1-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-2-(2-methyl-5-propanoylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide
CID 58581653
(3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-1-oxoisoquinolin-6-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 58620047
4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 58729017
4-tert-butyl-N-[3-[6-[3-fluoro-4-(piperidin-1-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 58729081
3-[1-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-N,2-dimethylbenzamide
CID 59510632

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azetidin-3-yl)ethyl]-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of 2-[2-(azetidin-3-yl)ethyl]-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 146709359) is 2-[2-(azetidin-3-yl)ethyl]-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for 2-[2-(azetidin-3-yl)ethyl]-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for 2-[2-(azetidin-3-yl)ethyl]-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(=O)NC3=NCc4ccc(Cc5cc(F)cc(F)c5)cc43)c(CCC3CNC3)c2)CC1.
What is the InChIKey of 2-[2-(azetidin-3-yl)ethyl]-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is RAIKCRFCTBZJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N5O/c1-38-8-10-39(11-9-38)28-6-7-29(24(16-28)4-3-22-18-35-19-22)32(40)37-31-30-15-21(2-5-25(30)20-36-31)12-23-13-26(33)17-27(34)14-23/h2,5-7,13-17,22,35H,3-4,8-12,18-20H2,1H3,(H,36,37,40).
What are the key properties of 2-[2-(azetidin-3-yl)ethyl]-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)benzamide?
2-[2-(azetidin-3-yl)ethyl]-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 543.66 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azetidin-3-yl)ethyl]-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 146709359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).