N-(2-amino-2-oxoethyl)-1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide

C16H17F3N8O5 — CID 3779870

IUPACN-(2-amino-2-oxoethyl)-1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESCn1nc(C(F)(F)F)cc1Oc1ncnc(N2CCCC2C(=O)NCC(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C16H17F3N8O5/c1-25-11(5-9(24-25)16(17,18)19)32-15-12(27(30)31)13(22-7-23-15)26-4-2-3-8(26)14(29)21-6-10(20)28/h5,7-8H,2-4,6H2,1H3,(H2,20,28)(H,21,29)
InChIKeyNVXCLZDNBPCLSS-UHFFFAOYSA-N
MW458.36 g/mol
LogP0.50
Rot. Bonds7

About N-(2-amino-2-oxoethyl)-1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide

N-(2-amino-2-oxoethyl)-1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 3779870) has the molecular formula C16H17F3N8O5 and a molecular weight of 458.36 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID3779870
Molecular FormulaC16H17F3N8O5
Molecular Weight458.36 g/mol
Exact Mass458.13
IUPAC NameN-(2-amino-2-oxoethyl)-1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESCn1nc(C(F)(F)F)cc1Oc1ncnc(N2CCCC2C(=O)NCC(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C16H17F3N8O5/c1-25-11(5-9(24-25)16(17,18)19)32-15-12(27(30)31)13(22-7-23-15)26-4-2-3-8(26)14(29)21-6-10(20)28/h5,7-8H,2-4,6H2,1H3,(H2,20,28)(H,21,29)
InChIKeyNVXCLZDNBPCLSS-UHFFFAOYSA-N
XLogP0.50
TPSA171.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-oxoethyl)-1-[6-(4-chloro-2-fluorophenoxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 3727977
N-(2-amino-2-oxoethyl)-1-[6-(1,3-benzodioxol-5-yloxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 23959383
N-(2-amino-2-oxoethyl)-1-[6-[4-(methoxymethyl)-1,3-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxy-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 3403388
[1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-4-yl] carbamate
CID 69378316
ethyl [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-3-yl] carbonate
CID 69377537
N-(2-amino-2-oxoethyl)-1-[6-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 3859374
N-(2-amino-2-oxoethyl)-1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 3809761
N-(2-amino-2-oxoethyl)-1-[6-[(3-bromo-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 3840242
4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidine
CID 3556880
1-(6-amino-5-nitropyrimidin-4-yl)-N-methylpyrrolidine-2-carboxamide
CID 80806765
4-(2,5-dimethylpyrazol-3-yl)oxy-5-nitro-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine
CID 58216375
1-(6-hydrazinyl-5-nitropyrimidin-4-yl)-N-methylpyrrolidine-2-carboxamide
CID 80905129

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide (CID 3779870) is N-(2-amino-2-oxoethyl)-1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide is Cn1nc(C(F)(F)F)cc1Oc1ncnc(N2CCCC2C(=O)NCC(N)=O)c1[N+](=O)[O-].
What is the InChIKey of N-(2-amino-2-oxoethyl)-1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is NVXCLZDNBPCLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N8O5/c1-25-11(5-9(24-25)16(17,18)19)32-15-12(27(30)31)13(22-7-23-15)26-4-2-3-8(26)14(29)21-6-10(20)28/h5,7-8H,2-4,6H2,1H3,(H2,20,28)(H,21,29).
What are the key properties of N-(2-amino-2-oxoethyl)-1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide?
N-(2-amino-2-oxoethyl)-1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 458.36 g/mol, XLogP of 0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 3779870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).