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

C21H22FN5O7 — CID 25177713

IUPAC3-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
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(NC(=O)CCNC(=O)c2ccc([19F])c(C#N)c2)c1=O
InChIInChI=1S/C21H22FN5O7/c1-11-9-26(18-7-15(29)16(10-28)34-18)21(33)27(20(11)32)25-17(30)4-5-24-19(31)12-2-3-14(22)13(6-12)8-23/h2-3,6,9,15-16,18,28-29H,4-5,7,10H2,1H3,(H,24,31)(H,25,30)/t15-,16+,18+/m0/s1/i22+0
InChIKeyYIHREDIYKVRSKZ-JDGPHWPWSA-N
MW475.43 g/mol
LogP-1.14
Rot. Bonds7

About 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

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 (PubChem CID 25177713) has the molecular formula C21H22FN5O7 and a molecular weight of 475.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID25177713
Molecular FormulaC21H22FN5O7
Molecular Weight475.43 g/mol
Exact Mass475.15
IUPAC Name3-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
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(NC(=O)CCNC(=O)c2ccc([19F])c(C#N)c2)c1=O
InChIInChI=1S/C21H22FN5O7/c1-11-9-26(18-7-15(29)16(10-28)34-18)21(33)27(20(11)32)25-17(30)4-5-24-19(31)12-2-3-14(22)13(6-12)8-23/h2-3,6,9,15-16,18,28-29H,4-5,7,10H2,1H3,(H,24,31)(H,25,30)/t15-,16+,18+/m0/s1/i22+0
InChIKeyYIHREDIYKVRSKZ-JDGPHWPWSA-N
XLogP-1.14
TPSA175.68 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 5-1.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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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]propyl](19F)benzamide
CID 24985356
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
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
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
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
6-hydrazinyl-N-[3-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]pyridine-3-carboxamide
CID 73443015
3-fluoro-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57213361
3-(6-(18F)fluorohexyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 24985532
1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione
CID 6990676
3-[(4-fluorophenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59760580

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(NC(=O)CCNC(=O)c2ccc([19F])c(C#N)c2)c1=O.
What is the InChIKey of 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?
The InChIKey is YIHREDIYKVRSKZ-JDGPHWPWSA-N. The full InChI is InChI=1S/C21H22FN5O7/c1-11-9-26(18-7-15(29)16(10-28)34-18)21(33)27(20(11)32)25-17(30)4-5-24-19(31)12-2-3-14(22)13(6-12)8-23/h2-3,6,9,15-16,18,28-29H,4-5,7,10H2,1H3,(H,24,31)(H,25,30)/t15-,16+,18+/m0/s1/i22+0.
What are the key properties of 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?
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 has a molecular weight of 475.43 g/mol, XLogP of -1.14, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25177713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).