5-[[4-(formamidomethyl)phenyl]methylamino]pyrazine-2-carboxylic acid;1,1,1-trifluoroethane

C16H17F3N4O3 — CID 176715091

IUPAC5-[[4-(formamidomethyl)phenyl]methylamino]pyrazine-2-carboxylic acid;1,1,1-trifluoroethane
SMILESCC(F)(F)F.O=CNCc1ccc(CNc2cnc(C(=O)O)cn2)cc1
InChIInChI=1S/C14H14N4O3.C2H3F3/c19-9-15-5-10-1-3-11(4-2-10)6-17-13-8-16-12(7-18-13)14(20)21;1-2(3,4)5/h1-4,7-9H,5-6H2,(H,15,19)(H,17,18)(H,20,21);1H3
InChIKeyPDSFHXVDSJNZSM-UHFFFAOYSA-N
MW370.33 g/mol
LogP2.60
Rot. Bonds7

About 5-[[4-(formamidomethyl)phenyl]methylamino]pyrazine-2-carboxylic acid;1,1,1-trifluoroethane

5-[[4-(formamidomethyl)phenyl]methylamino]pyrazine-2-carboxylic acid;1,1,1-trifluoroethane (PubChem CID 176715091) has the molecular formula C16H17F3N4O3 and a molecular weight of 370.33 g/mol. Its IUPAC name is 5-[[4-(formamidomethyl)phenyl]methylamino]pyrazine-2-carboxylic acid;1,1,1-trifluoroethane.

Molecular Properties

Compound Name5-[[4-(formamidomethyl)phenyl]methylamino]pyrazine-2-carboxylic acid;1,1,1-trifluoroethane
PubChem CID176715091
Molecular FormulaC16H17F3N4O3
Molecular Weight370.33 g/mol
Exact Mass370.13
IUPAC Name5-[[4-(formamidomethyl)phenyl]methylamino]pyrazine-2-carboxylic acid;1,1,1-trifluoroethane
SMILESCC(F)(F)F.O=CNCc1ccc(CNc2cnc(C(=O)O)cn2)cc1
InChIInChI=1S/C14H14N4O3.C2H3F3/c19-9-15-5-10-1-3-11(4-2-10)6-17-13-8-16-12(7-18-13)14(20)21;1-2(3,4)5/h1-4,7-9H,5-6H2,(H,15,19)(H,17,18)(H,20,21);1H3
InChIKeyPDSFHXVDSJNZSM-UHFFFAOYSA-N
XLogP2.60
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-amino-6-[4-(diethylaminomethyl)phenyl]-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]pyrazine-2-carboxamide
CID 168277841
3-amino-6-[4-[(dimethylamino)methyl]phenyl]-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]pyrazine-2-carboxamide
CID 168291681
3-amino-6-[4-[(dimethylamino)methyl]phenyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazine-2-carboxamide
CID 168293074
3-[[4-(Trifluoromethyl)phenyl]methylamino]pyrazine-2-carboxamide
CID 145999807
Sodium 3-[benzyl(methyl)amino]pyrazine-2-carboxylate
CID 168282886
Sodium 3-(benzylamino)pyrazine-2-carboxylate
CID 168283344
N-benzyl-5-(pentylamino)pyrazine-2-carboxamide
CID 109279687
N-benzyl-6-(heptylamino)pyrazine-2-carboxamide
CID 127038258
N-benzyl-6-(octylamino)pyrazine-2-carboxamide
CID 127038259
N-benzyl-5-(heptylamino)pyrazine-2-carboxamide
CID 127038260
N-benzyl-5-(octylamino)pyrazine-2-carboxamide
CID 127038261
N-benzyl-6-(hexylamino)pyrazine-2-carboxamide
CID 127040678

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(formamidomethyl)phenyl]methylamino]pyrazine-2-carboxylic acid;1,1,1-trifluoroethane?
The IUPAC name of 5-[[4-(formamidomethyl)phenyl]methylamino]pyrazine-2-carboxylic acid;1,1,1-trifluoroethane (CID 176715091) is 5-[[4-(formamidomethyl)phenyl]methylamino]pyrazine-2-carboxylic acid;1,1,1-trifluoroethane.
What is the SMILES notation for 5-[[4-(formamidomethyl)phenyl]methylamino]pyrazine-2-carboxylic acid;1,1,1-trifluoroethane?
The canonical SMILES for 5-[[4-(formamidomethyl)phenyl]methylamino]pyrazine-2-carboxylic acid;1,1,1-trifluoroethane is CC(F)(F)F.O=CNCc1ccc(CNc2cnc(C(=O)O)cn2)cc1.
What is the InChIKey of 5-[[4-(formamidomethyl)phenyl]methylamino]pyrazine-2-carboxylic acid;1,1,1-trifluoroethane?
The InChIKey is PDSFHXVDSJNZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3.C2H3F3/c19-9-15-5-10-1-3-11(4-2-10)6-17-13-8-16-12(7-18-13)14(20)21;1-2(3,4)5/h1-4,7-9H,5-6H2,(H,15,19)(H,17,18)(H,20,21);1H3.
What are the key properties of 5-[[4-(formamidomethyl)phenyl]methylamino]pyrazine-2-carboxylic acid;1,1,1-trifluoroethane?
5-[[4-(formamidomethyl)phenyl]methylamino]pyrazine-2-carboxylic acid;1,1,1-trifluoroethane has a molecular weight of 370.33 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(formamidomethyl)phenyl]methylamino]pyrazine-2-carboxylic acid;1,1,1-trifluoroethane is sourced from PubChem (CID 176715091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).