N-acetyl-2-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2-methyl-4-(6-methyl-3-pyridinyl)but-3-ynamide

C23H22FN3O4 — CID 90729795

IUPACN-acetyl-2-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2-methyl-4-(6-methyl-3-pyridinyl)but-3-ynamide
SMILESCOc1ccc2c(c1F)C(=O)N(CC(C)(C#Cc1ccc(C)nc1)C(=O)NC(C)=O)C2
InChIInChI=1S/C23H22FN3O4/c1-14-5-6-16(11-25-14)9-10-23(3,22(30)26-15(2)28)13-27-12-17-7-8-18(31-4)20(24)19(17)21(27)29/h5-8,11H,12-13H2,1-4H3,(H,26,28,30)
InChIKeyHTAFPTSIIQLOPH-UHFFFAOYSA-N
MW423.44 g/mol
LogP2.21
Rot. Bonds4

About N-acetyl-2-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2-methyl-4-(6-methyl-3-pyridinyl)but-3-ynamide

N-acetyl-2-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2-methyl-4-(6-methyl-3-pyridinyl)but-3-ynamide (PubChem CID 90729795) has the molecular formula C23H22FN3O4 and a molecular weight of 423.44 g/mol. Its IUPAC name is N-acetyl-2-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2-methyl-4-(6-methyl-3-pyridinyl)but-3-ynamide.

Molecular Properties

Compound NameN-acetyl-2-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2-methyl-4-(6-methyl-3-pyridinyl)but-3-ynamide
PubChem CID90729795
Molecular FormulaC23H22FN3O4
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC NameN-acetyl-2-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2-methyl-4-(6-methyl-3-pyridinyl)but-3-ynamide
SMILESCOc1ccc2c(c1F)C(=O)N(CC(C)(C#Cc1ccc(C)nc1)C(=O)NC(C)=O)C2
InChIInChI=1S/C23H22FN3O4/c1-14-5-6-16(11-25-14)9-10-23(3,22(30)26-15(2)28)13-27-12-17-7-8-18(31-4)20(24)19(17)21(27)29/h5-8,11H,12-13H2,1-4H3,(H,26,28,30)
InChIKeyHTAFPTSIIQLOPH-UHFFFAOYSA-N
XLogP2.21
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(2R)-2-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-N-formyl-2-(methylamino)-3-(5-methylfuro[2,3-c]pyridin-2-yl)propanamide
CID 143990450
1-[2-(5-fluorofuro[2,3-b]pyridin-2-yl)-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]-3-methylurea
CID 90767928
7-fluoro-2-[[(4R)-5-hydroxy-2-oxo-4-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one
CID 143990716
(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-1-methyl-5-(5-methylfuro[2,3-c]pyridin-2-yl)imidazolidine-2,4-dione
CID 163521407
N-[[(2S)-2-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-1-benzofuran-2-yl]-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]carbamoyl]formamide
CID 88582139
methyl 4-[2-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)ethynyl]cyclohexane-1-carboxylate
CID 123927760
N-[[(2S)-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-2-[5-(2-oxoazetidin-1-yl)furo[3,2-b]pyridin-2-yl]propan-2-yl]carbamoyl]formamide
CID 88582074
(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione
CID 58041984
methyl 2-[(3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4,5-dimethyl-2,6-dioxopiperidin-3-yl]furo[3,2-b]pyridine-6-carboxylate
CID 143990167
[(4S)-4-(6-carbamoylfuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
CID 46190512
(2S)-3-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-N-formyl-2-(7-formyl-4H-furo[3,2-c]azepin-2-yl)-2-(methylamino)propanamide;N-methylcyclopropanamine
CID 143989696
N-cyclopropyl-2-[(3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]furo[3,2-b]pyridine-6-carboxamide
CID 58053870

Frequently Asked Questions

What is the IUPAC name of N-acetyl-2-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2-methyl-4-(6-methyl-3-pyridinyl)but-3-ynamide?
The IUPAC name of N-acetyl-2-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2-methyl-4-(6-methyl-3-pyridinyl)but-3-ynamide (CID 90729795) is N-acetyl-2-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2-methyl-4-(6-methyl-3-pyridinyl)but-3-ynamide.
What is the SMILES notation for N-acetyl-2-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2-methyl-4-(6-methyl-3-pyridinyl)but-3-ynamide?
The canonical SMILES for N-acetyl-2-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2-methyl-4-(6-methyl-3-pyridinyl)but-3-ynamide is COc1ccc2c(c1F)C(=O)N(CC(C)(C#Cc1ccc(C)nc1)C(=O)NC(C)=O)C2.
What is the InChIKey of N-acetyl-2-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2-methyl-4-(6-methyl-3-pyridinyl)but-3-ynamide?
The InChIKey is HTAFPTSIIQLOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4/c1-14-5-6-16(11-25-14)9-10-23(3,22(30)26-15(2)28)13-27-12-17-7-8-18(31-4)20(24)19(17)21(27)29/h5-8,11H,12-13H2,1-4H3,(H,26,28,30).
What are the key properties of N-acetyl-2-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2-methyl-4-(6-methyl-3-pyridinyl)but-3-ynamide?
N-acetyl-2-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2-methyl-4-(6-methyl-3-pyridinyl)but-3-ynamide has a molecular weight of 423.44 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-2-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2-methyl-4-(6-methyl-3-pyridinyl)but-3-ynamide is sourced from PubChem (CID 90729795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).