ethyl 4-[[2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetyl]amino]benzoate

C24H22FN5O5 — CID 20974653

IUPACethyl 4-[[2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3nn(C)cc32)cc1
InChIInChI=1S/C24H22FN5O5/c1-3-35-23(33)16-6-10-18(11-7-16)26-20(31)14-29-19-13-28(2)27-21(19)22(32)30(24(29)34)12-15-4-8-17(25)9-5-15/h4-11,13H,3,12,14H2,1-2H3,(H,26,31)
InChIKeyNCVTWIROFHYFPF-UHFFFAOYSA-N
MW479.47 g/mol
LogP1.90
Rot. Bonds7

About ethyl 4-[[2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetyl]amino]benzoate

ethyl 4-[[2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetyl]amino]benzoate (PubChem CID 20974653) has the molecular formula C24H22FN5O5 and a molecular weight of 479.47 g/mol. Its IUPAC name is ethyl 4-[[2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetyl]amino]benzoate
PubChem CID20974653
Molecular FormulaC24H22FN5O5
Molecular Weight479.47 g/mol
Exact Mass479.16
IUPAC Nameethyl 4-[[2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3nn(C)cc32)cc1
InChIInChI=1S/C24H22FN5O5/c1-3-35-23(33)16-6-10-18(11-7-16)26-20(31)14-29-19-13-28(2)27-21(19)22(32)30(24(29)34)12-15-4-8-17(25)9-5-15/h4-11,13H,3,12,14H2,1-2H3,(H,26,31)
InChIKeyNCVTWIROFHYFPF-UHFFFAOYSA-N
XLogP1.90
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.47
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(3-ethylphenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide
CID 20974667
N-(2,4-difluorophenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide
CID 20974665
N-(2-ethylphenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide
CID 20974657
N-(2-chlorophenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide
CID 22425354
2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]-N-propan-2-ylacetamide
CID 20974676
4-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzamide
CID 27555504
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide
CID 27505531
ethyl 4-[[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 22195938
2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 53023229
2-[2-ethyl-6-[(4-fluorophenyl)methyl]-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 20974562
ethyl 2-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopteridin-1-yl]acetyl]amino]benzoate
CID 27371875
ethyl 4-[[2-(3-ethyl-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl)acetyl]amino]benzoate
CID 91916970

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetyl]amino]benzoate (CID 20974653) is ethyl 4-[[2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3nn(C)cc32)cc1.
What is the InChIKey of ethyl 4-[[2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetyl]amino]benzoate?
The InChIKey is NCVTWIROFHYFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O5/c1-3-35-23(33)16-6-10-18(11-7-16)26-20(31)14-29-19-13-28(2)27-21(19)22(32)30(24(29)34)12-15-4-8-17(25)9-5-15/h4-11,13H,3,12,14H2,1-2H3,(H,26,31).
What are the key properties of ethyl 4-[[2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetyl]amino]benzoate has a molecular weight of 479.47 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 20974653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).