N-(2-amino-2-oxoethyl)-1-[6-(4-chloro-2-fluorophenoxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide

C17H16ClFN6O5 — CID 3727977

IUPACN-(2-amino-2-oxoethyl)-1-[6-(4-chloro-2-fluorophenoxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)CNC(=O)C1CCCN1c1ncnc(Oc2ccc(Cl)cc2F)c1[N+](=O)[O-]
InChIInChI=1S/C17H16ClFN6O5/c18-9-3-4-12(10(19)6-9)30-17-14(25(28)29)15(22-8-23-17)24-5-1-2-11(24)16(27)21-7-13(20)26/h3-4,6,8,11H,1-2,5,7H2,(H2,20,26)(H,21,27)
InChIKeyOASAOSLMSIUSGS-UHFFFAOYSA-N
MW438.80 g/mol
LogP1.54
Rot. Bonds7

About N-(2-amino-2-oxoethyl)-1-[6-(4-chloro-2-fluorophenoxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide

N-(2-amino-2-oxoethyl)-1-[6-(4-chloro-2-fluorophenoxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 3727977) has the molecular formula C17H16ClFN6O5 and a molecular weight of 438.80 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-1-[6-(4-chloro-2-fluorophenoxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-1-[6-(4-chloro-2-fluorophenoxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID3727977
Molecular FormulaC17H16ClFN6O5
Molecular Weight438.80 g/mol
Exact Mass438.09
IUPAC NameN-(2-amino-2-oxoethyl)-1-[6-(4-chloro-2-fluorophenoxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)CNC(=O)C1CCCN1c1ncnc(Oc2ccc(Cl)cc2F)c1[N+](=O)[O-]
InChIInChI=1S/C17H16ClFN6O5/c18-9-3-4-12(10(19)6-9)30-17-14(25(28)29)15(22-8-23-17)24-5-1-2-11(24)16(27)21-7-13(20)26/h3-4,6,8,11H,1-2,5,7H2,(H2,20,26)(H,21,27)
InChIKeyOASAOSLMSIUSGS-UHFFFAOYSA-N
XLogP1.54
TPSA153.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.80
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-1-[6-(4-chloro-2-fluorophenoxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-1-[6-(4-chloro-2-fluorophenoxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide (CID 3727977) is N-(2-amino-2-oxoethyl)-1-[6-(4-chloro-2-fluorophenoxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-1-[6-(4-chloro-2-fluorophenoxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-1-[6-(4-chloro-2-fluorophenoxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide is NC(=O)CNC(=O)C1CCCN1c1ncnc(Oc2ccc(Cl)cc2F)c1[N+](=O)[O-].
What is the InChIKey of N-(2-amino-2-oxoethyl)-1-[6-(4-chloro-2-fluorophenoxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is OASAOSLMSIUSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN6O5/c18-9-3-4-12(10(19)6-9)30-17-14(25(28)29)15(22-8-23-17)24-5-1-2-11(24)16(27)21-7-13(20)26/h3-4,6,8,11H,1-2,5,7H2,(H2,20,26)(H,21,27).
What are the key properties of N-(2-amino-2-oxoethyl)-1-[6-(4-chloro-2-fluorophenoxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide?
N-(2-amino-2-oxoethyl)-1-[6-(4-chloro-2-fluorophenoxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 438.80 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-1-[6-(4-chloro-2-fluorophenoxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 3727977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).