[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate

C18H15F2N5O6 — CID 55495980

IUPAC[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate
SMILESCn1ncc2c(=O)n(CC(=O)OCC(=O)NC(=O)c3ccc(OC(F)F)cc3)cnc21
InChIInChI=1S/C18H15F2N5O6/c1-24-15-12(6-22-24)17(29)25(9-21-15)7-14(27)30-8-13(26)23-16(28)10-2-4-11(5-3-10)31-18(19)20/h2-6,9,18H,7-8H2,1H3,(H,23,26,28)
InChIKeyLKMQAYAONGAQRB-UHFFFAOYSA-N
MW435.34 g/mol
LogP0.23
Rot. Bonds7

About [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate

[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate (PubChem CID 55495980) has the molecular formula C18H15F2N5O6 and a molecular weight of 435.34 g/mol. Its IUPAC name is [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate.

Molecular Properties

Compound Name[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate
PubChem CID55495980
Molecular FormulaC18H15F2N5O6
Molecular Weight435.34 g/mol
Exact Mass435.10
IUPAC Name[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate
SMILESCn1ncc2c(=O)n(CC(=O)OCC(=O)NC(=O)c3ccc(OC(F)F)cc3)cnc21
InChIInChI=1S/C18H15F2N5O6/c1-24-15-12(6-22-24)17(29)25(9-21-15)7-14(27)30-8-13(26)23-16(28)10-2-4-11(5-3-10)31-18(19)20/h2-6,9,18H,7-8H2,1H3,(H,23,26,28)
InChIKeyLKMQAYAONGAQRB-UHFFFAOYSA-N
XLogP0.23
TPSA134.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate
CID 42031369
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 33414342
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate
CID 42383716
N-[[2-(difluoromethoxy)phenyl]methyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 17479938
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-methoxyacetate
CID 8018736
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetohydrazide
CID 19616734
[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 46696830
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 8704846
N-[2-(4-methoxyphenyl)ethyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 27559368
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 46639287
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3-propan-2-yloxypropyl)acetamide
CID 24644271
1-methyl-5-[(4-propan-2-yloxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 51107868

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate?
The IUPAC name of [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate (CID 55495980) is [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate.
What is the SMILES notation for [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate?
The canonical SMILES for [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate is Cn1ncc2c(=O)n(CC(=O)OCC(=O)NC(=O)c3ccc(OC(F)F)cc3)cnc21.
What is the InChIKey of [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate?
The InChIKey is LKMQAYAONGAQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5O6/c1-24-15-12(6-22-24)17(29)25(9-21-15)7-14(27)30-8-13(26)23-16(28)10-2-4-11(5-3-10)31-18(19)20/h2-6,9,18H,7-8H2,1H3,(H,23,26,28).
What are the key properties of [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate?
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate has a molecular weight of 435.34 g/mol, XLogP of 0.23, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate is sourced from PubChem (CID 55495980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).