3-cyano-4-fluoro-N-[5-[[3-[5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]amino]-5-oxopentyl]benzamide

C23H26FN5O6 — CID 143638699

IUPAC3-cyano-4-fluoro-N-[5-[[3-[5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]amino]-5-oxopentyl]benzamide
SMILESCc1cn(C2CCC(CO)O2)c(=O)n(NC(=O)CCCCNC(=O)c2ccc(F)c(C#N)c2)c1=O
InChIInChI=1S/C23H26FN5O6/c1-14-12-28(20-8-6-17(13-30)35-20)23(34)29(22(14)33)27-19(31)4-2-3-9-26-21(32)15-5-7-18(24)16(10-15)11-25/h5,7,10,12,17,20,30H,2-4,6,8-9,13H2,1H3,(H,26,32)(H,27,31)
InChIKeyDUFCGJMUMOXHCU-UHFFFAOYSA-N
MW487.49 g/mol
LogP0.67
Rot. Bonds9

About 3-cyano-4-fluoro-N-[5-[[3-[5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]amino]-5-oxopentyl]benzamide

3-cyano-4-fluoro-N-[5-[[3-[5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]amino]-5-oxopentyl]benzamide (PubChem CID 143638699) has the molecular formula C23H26FN5O6 and a molecular weight of 487.49 g/mol. Its IUPAC name is 3-cyano-4-fluoro-N-[5-[[3-[5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]amino]-5-oxopentyl]benzamide.

Molecular Properties

Compound Name3-cyano-4-fluoro-N-[5-[[3-[5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]amino]-5-oxopentyl]benzamide
PubChem CID143638699
Molecular FormulaC23H26FN5O6
Molecular Weight487.49 g/mol
Exact Mass487.19
IUPAC Name3-cyano-4-fluoro-N-[5-[[3-[5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]amino]-5-oxopentyl]benzamide
SMILESCc1cn(C2CCC(CO)O2)c(=O)n(NC(=O)CCCCNC(=O)c2ccc(F)c(C#N)c2)c1=O
InChIInChI=1S/C23H26FN5O6/c1-14-12-28(20-8-6-17(13-30)35-20)23(34)29(22(14)33)27-19(31)4-2-3-9-26-21(32)15-5-7-18(24)16(10-15)11-25/h5,7,10,12,17,20,30H,2-4,6,8-9,13H2,1H3,(H,26,32)(H,27,31)
InChIKeyDUFCGJMUMOXHCU-UHFFFAOYSA-N
XLogP0.67
TPSA155.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-4-(19F)fluoro-N-[3-[[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]amino]-3-oxopropyl](19F)benzamide
CID 25177713
3-cyano-4-(19F)fluoro-N-[3-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl](19F)benzamide
CID 24985356
4-fluoro-N-[3-[3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]benzamide
CID 71088843
3-cyano-4-(18F)fluoro-N-[6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]hexyl](18F)benzamide
CID 25177642
3-cyano-N-[(2R,3R)-2,3-dihydroxy-4-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]butyl]-4-fluorobenzamide
CID 59847670
3-cyano-N-[(2S,3R)-2,3-dihydroxy-4-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]butyl]-4-(18F)fluoro(18F)benzamide
CID 25177859
3-cyano-4-fluoro-N-[6-[hydroxy-[(Z)-3-[[(5S)-5-(hydroxymethyl)oxolan-2-yl]amino]-2-methylprop-2-enoyl]amino]hexyl]benzamide
CID 145463507
[2-cyano-4-[6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]hexylcarbamoyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 25177556
4-fluoro-N-[3-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]-3-(trifluoromethyl)benzamide
CID 59760594
4-(19F)fluoro-N-[3-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl](19F)benzamide
CID 24985186
4-(benzotriazol-1-yloxy)-3-cyano-N-[3-[3-[(2R,4S,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]benzamide
CID 71067209
3-fluoro-4-methyl-N-[2-(5-pyrrolidin-1-ylpentanoylamino)ethyl]benzamide
CID 47078971

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-fluoro-N-[5-[[3-[5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]amino]-5-oxopentyl]benzamide?
The IUPAC name of 3-cyano-4-fluoro-N-[5-[[3-[5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]amino]-5-oxopentyl]benzamide (CID 143638699) is 3-cyano-4-fluoro-N-[5-[[3-[5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]amino]-5-oxopentyl]benzamide.
What is the SMILES notation for 3-cyano-4-fluoro-N-[5-[[3-[5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]amino]-5-oxopentyl]benzamide?
The canonical SMILES for 3-cyano-4-fluoro-N-[5-[[3-[5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]amino]-5-oxopentyl]benzamide is Cc1cn(C2CCC(CO)O2)c(=O)n(NC(=O)CCCCNC(=O)c2ccc(F)c(C#N)c2)c1=O.
What is the InChIKey of 3-cyano-4-fluoro-N-[5-[[3-[5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]amino]-5-oxopentyl]benzamide?
The InChIKey is DUFCGJMUMOXHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O6/c1-14-12-28(20-8-6-17(13-30)35-20)23(34)29(22(14)33)27-19(31)4-2-3-9-26-21(32)15-5-7-18(24)16(10-15)11-25/h5,7,10,12,17,20,30H,2-4,6,8-9,13H2,1H3,(H,26,32)(H,27,31).
What are the key properties of 3-cyano-4-fluoro-N-[5-[[3-[5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]amino]-5-oxopentyl]benzamide?
3-cyano-4-fluoro-N-[5-[[3-[5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]amino]-5-oxopentyl]benzamide has a molecular weight of 487.49 g/mol, XLogP of 0.67, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-fluoro-N-[5-[[3-[5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]amino]-5-oxopentyl]benzamide is sourced from PubChem (CID 143638699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).