4-amino-N'-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile

C17H19F3N6O — CID 144713485

IUPAC4-amino-N'-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile
SMILESC#N.CN(C)C(c1ccc(/N=C(\N)c2c(N)cc[nH]c2=O)cc1)C(F)(F)F
InChIInChI=1S/C16H18F3N5O.CHN/c1-24(2)13(16(17,18)19)9-3-5-10(6-4-9)23-14(21)12-11(20)7-8-22-15(12)25;1-2/h3-8,13H,1-2H3,(H2,21,23)(H3,20,22,25);1H
InChIKeyXVJNHFIVPSPAFO-UHFFFAOYSA-N
MW380.37 g/mol
LogP2.30
Rot. Bonds4

About 4-amino-N'-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile

4-amino-N'-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile (PubChem CID 144713485) has the molecular formula C17H19F3N6O and a molecular weight of 380.37 g/mol. Its IUPAC name is 4-amino-N'-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile.

Molecular Properties

Compound Name4-amino-N'-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile
PubChem CID144713485
Molecular FormulaC17H19F3N6O
Molecular Weight380.37 g/mol
Exact Mass380.16
IUPAC Name4-amino-N'-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile
SMILESC#N.CN(C)C(c1ccc(/N=C(\N)c2c(N)cc[nH]c2=O)cc1)C(F)(F)F
InChIInChI=1S/C16H18F3N5O.CHN/c1-24(2)13(16(17,18)19)9-3-5-10(6-4-9)23-14(21)12-11(20)7-8-22-15(12)25;1-2/h3-8,13H,1-2H3,(H2,21,23)(H3,20,22,25);1H
InChIKeyXVJNHFIVPSPAFO-UHFFFAOYSA-N
XLogP2.30
TPSA124.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile?
The IUPAC name of 4-amino-N'-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile (CID 144713485) is 4-amino-N'-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile.
What is the SMILES notation for 4-amino-N'-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile?
The canonical SMILES for 4-amino-N'-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile is C#N.CN(C)C(c1ccc(/N=C(\N)c2c(N)cc[nH]c2=O)cc1)C(F)(F)F.
What is the InChIKey of 4-amino-N'-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile?
The InChIKey is XVJNHFIVPSPAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O.CHN/c1-24(2)13(16(17,18)19)9-3-5-10(6-4-9)23-14(21)12-11(20)7-8-22-15(12)25;1-2/h3-8,13H,1-2H3,(H2,21,23)(H3,20,22,25);1H.
What are the key properties of 4-amino-N'-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile?
4-amino-N'-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile has a molecular weight of 380.37 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile is sourced from PubChem (CID 144713485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).