4-amino-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide

C16H14F3N5O2 — CID 137288628

IUPAC4-amino-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc2c(c1)CN(CC(F)(F)F)C2=O)c1c(N)cc[nH]c1=O
InChIInChI=1S/C16H14F3N5O2/c17-16(18,19)7-24-6-8-5-9(1-2-10(8)15(24)26)23-13(21)12-11(20)3-4-22-14(12)25/h1-5H,6-7H2,(H2,21,23)(H3,20,22,25)
InChIKeyYVSCJOLWUHYFAM-UHFFFAOYSA-N
MW365.32 g/mol
LogP1.51
Rot. Bonds3

About 4-amino-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide

4-amino-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide (PubChem CID 137288628) has the molecular formula C16H14F3N5O2 and a molecular weight of 365.32 g/mol. Its IUPAC name is 4-amino-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-amino-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide
PubChem CID137288628
Molecular FormulaC16H14F3N5O2
Molecular Weight365.32 g/mol
Exact Mass365.11
IUPAC Name4-amino-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc2c(c1)CN(CC(F)(F)F)C2=O)c1c(N)cc[nH]c1=O
InChIInChI=1S/C16H14F3N5O2/c17-16(18,19)7-24-6-8-5-9(1-2-10(8)15(24)26)23-13(21)12-11(20)3-4-22-14(12)25/h1-5H,6-7H2,(H2,21,23)(H3,20,22,25)
InChIKeyYVSCJOLWUHYFAM-UHFFFAOYSA-N
XLogP1.51
TPSA117.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Amino-2-(trifluoromethyl)benzyl)isoindoline-1,3-dione
CID 117700721
2,2-difluoro-N-(1-oxo-2,3-dihydroisoindol-5-yl)propanamide
CID 118649418
2,2,2-trifluoro-N-(1-oxo-2,3-dihydroisoindol-5-yl)acetamide
CID 135257881
4-(cyclohexylamino)-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 137028701
4-(cyclopentylamino)-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 137031108
2-[(2-cyanocyclohexyl)methylidene]-5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]imino]-1H-pyrazol-2-ium-4-carboxamide
CID 137043208
4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137282181
tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288602
N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-methylidene-3H-isoindol-5-yl]-4-[(4-ethyl-1-formylpiperidin-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 139304528
4-(cyclohexylamino)-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-1H-pyridine-3-carboximidamide;ethene;formonitrile
CID 144712775
4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;ethane
CID 144713020
4-[[(1S,2R)-2-cyano-4,4-difluorocyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 144713207

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-amino-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide (CID 137288628) is 4-amino-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-amino-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-amino-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide is N/C(=N\c1ccc2c(c1)CN(CC(F)(F)F)C2=O)c1c(N)cc[nH]c1=O.
What is the InChIKey of 4-amino-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide?
The InChIKey is YVSCJOLWUHYFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O2/c17-16(18,19)7-24-6-8-5-9(1-2-10(8)15(24)26)23-13(21)12-11(20)3-4-22-14(12)25/h1-5H,6-7H2,(H2,21,23)(H3,20,22,25).
What are the key properties of 4-amino-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide?
4-amino-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide has a molecular weight of 365.32 g/mol, XLogP of 1.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137288628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).