methyl 2-[[[3-[(4-fluorophenyl)methylcarbamoyl]pyrazine-2-carbonyl]amino]carbamoylamino]acetate

C17H17FN6O5 — CID 75452210

IUPACmethyl 2-[[[3-[(4-fluorophenyl)methylcarbamoyl]pyrazine-2-carbonyl]amino]carbamoylamino]acetate
SMILESCOC(=O)CNC(=O)NNC(=O)c1nccnc1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H17FN6O5/c1-29-12(25)9-22-17(28)24-23-16(27)14-13(19-6-7-20-14)15(26)21-8-10-2-4-11(18)5-3-10/h2-7H,8-9H2,1H3,(H,21,26)(H,23,27)(H2,22,24,28)
InChIKeyVNPOEDGIWFODJH-UHFFFAOYSA-N
MW404.36 g/mol
LogP-0.34
Rot. Bonds6

About methyl 2-[[[3-[(4-fluorophenyl)methylcarbamoyl]pyrazine-2-carbonyl]amino]carbamoylamino]acetate

methyl 2-[[[3-[(4-fluorophenyl)methylcarbamoyl]pyrazine-2-carbonyl]amino]carbamoylamino]acetate (PubChem CID 75452210) has the molecular formula C17H17FN6O5 and a molecular weight of 404.36 g/mol. Its IUPAC name is methyl 2-[[[3-[(4-fluorophenyl)methylcarbamoyl]pyrazine-2-carbonyl]amino]carbamoylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[[3-[(4-fluorophenyl)methylcarbamoyl]pyrazine-2-carbonyl]amino]carbamoylamino]acetate
PubChem CID75452210
Molecular FormulaC17H17FN6O5
Molecular Weight404.36 g/mol
Exact Mass404.12
IUPAC Namemethyl 2-[[[3-[(4-fluorophenyl)methylcarbamoyl]pyrazine-2-carbonyl]amino]carbamoylamino]acetate
SMILESCOC(=O)CNC(=O)NNC(=O)c1nccnc1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H17FN6O5/c1-29-12(25)9-22-17(28)24-23-16(27)14-13(19-6-7-20-14)15(26)21-8-10-2-4-11(18)5-3-10/h2-7H,8-9H2,1H3,(H,21,26)(H,23,27)(H2,22,24,28)
InChIKeyVNPOEDGIWFODJH-UHFFFAOYSA-N
XLogP-0.34
TPSA151.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.36
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-[4-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]phenyl]acetyl]amino]acetate
CID 55964096
N-[(4-fluorophenyl)methyl]-2,6-dimethoxybenzamide
CID 5216116
3-(4-aminopiperidine-1-carbonyl)-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide
CID 119374719
3-[4-(aminomethyl)piperidine-1-carbonyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide
CID 119423403
2-N-[(4-fluorophenyl)methyl]-3-N-(2-methylpiperidin-4-yl)pyrazine-2,3-dicarboxamide
CID 120601681
4-[[[(4-fluorobenzoyl)amino]carbamoylamino]methyl]-N,N-dimethylbenzamide
CID 87003303
2-(2-bromo-4,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]acetamide
CID 9192585
4-cyano-N-[(4-fluorophenyl)methyl]-3-hydroxypyridine-2-carboxamide
CID 11149929
4-tert-butyl-N-[(4-fluorophenyl)methyl]pyridine-2-carboxamide
CID 20627948
N-[(4-fluorophenyl)methyl]-2,3-dimethylpyridine-4-carboxamide
CID 110851337
1-[(4-fluorophenyl)methyl]-3-[(6-methoxy-3-pyridinyl)methyl]urea
CID 51324930
1-[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
CID 24640870

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[3-[(4-fluorophenyl)methylcarbamoyl]pyrazine-2-carbonyl]amino]carbamoylamino]acetate?
The IUPAC name of methyl 2-[[[3-[(4-fluorophenyl)methylcarbamoyl]pyrazine-2-carbonyl]amino]carbamoylamino]acetate (CID 75452210) is methyl 2-[[[3-[(4-fluorophenyl)methylcarbamoyl]pyrazine-2-carbonyl]amino]carbamoylamino]acetate.
What is the SMILES notation for methyl 2-[[[3-[(4-fluorophenyl)methylcarbamoyl]pyrazine-2-carbonyl]amino]carbamoylamino]acetate?
The canonical SMILES for methyl 2-[[[3-[(4-fluorophenyl)methylcarbamoyl]pyrazine-2-carbonyl]amino]carbamoylamino]acetate is COC(=O)CNC(=O)NNC(=O)c1nccnc1C(=O)NCc1ccc(F)cc1.
What is the InChIKey of methyl 2-[[[3-[(4-fluorophenyl)methylcarbamoyl]pyrazine-2-carbonyl]amino]carbamoylamino]acetate?
The InChIKey is VNPOEDGIWFODJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6O5/c1-29-12(25)9-22-17(28)24-23-16(27)14-13(19-6-7-20-14)15(26)21-8-10-2-4-11(18)5-3-10/h2-7H,8-9H2,1H3,(H,21,26)(H,23,27)(H2,22,24,28).
What are the key properties of methyl 2-[[[3-[(4-fluorophenyl)methylcarbamoyl]pyrazine-2-carbonyl]amino]carbamoylamino]acetate?
methyl 2-[[[3-[(4-fluorophenyl)methylcarbamoyl]pyrazine-2-carbonyl]amino]carbamoylamino]acetate has a molecular weight of 404.36 g/mol, XLogP of -0.34, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[3-[(4-fluorophenyl)methylcarbamoyl]pyrazine-2-carbonyl]amino]carbamoylamino]acetate is sourced from PubChem (CID 75452210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).