2-[(2-cyanocyclohexyl)methylidene]-5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]imino]-1H-pyrazol-2-ium-4-carboxamide

C22H22F3N6O2+ — CID 137043208

IUPAC2-[(2-cyanocyclohexyl)methylidene]-5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]imino]-1H-pyrazol-2-ium-4-carboxamide
SMILESN#CC1CCCCC1C=[N+]1C=C(C(N)=O)/C(=N/c2ccc3c(c2)CN(CC(F)(F)F)C3=O)N1
InChIInChI=1S/C22H21F3N6O2/c23-22(24,25)12-30-9-15-7-16(5-6-17(15)21(30)33)28-20-18(19(27)32)11-31(29-20)10-14-4-2-1-3-13(14)8-26/h5-7,10-11,13-14H,1-4,9,12H2,(H2-,27,28,29,32,33)/p+1
InChIKeyBIBFTSQRLZKVFY-UHFFFAOYSA-O
MW459.45 g/mol
LogP2.54
Rot. Bonds4

About 2-[(2-cyanocyclohexyl)methylidene]-5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]imino]-1H-pyrazol-2-ium-4-carboxamide

2-[(2-cyanocyclohexyl)methylidene]-5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]imino]-1H-pyrazol-2-ium-4-carboxamide (PubChem CID 137043208) has the molecular formula C22H22F3N6O2+ and a molecular weight of 459.45 g/mol. Its IUPAC name is 2-[(2-cyanocyclohexyl)methylidene]-5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]imino]-1H-pyrazol-2-ium-4-carboxamide.

Molecular Properties

Compound Name2-[(2-cyanocyclohexyl)methylidene]-5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]imino]-1H-pyrazol-2-ium-4-carboxamide
PubChem CID137043208
Molecular FormulaC22H22F3N6O2+
Molecular Weight459.45 g/mol
Exact Mass459.18
IUPAC Name2-[(2-cyanocyclohexyl)methylidene]-5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]imino]-1H-pyrazol-2-ium-4-carboxamide
SMILESN#CC1CCCCC1C=[N+]1C=C(C(N)=O)/C(=N/c2ccc3c(c2)CN(CC(F)(F)F)C3=O)N1
InChIInChI=1S/C22H21F3N6O2/c23-22(24,25)12-30-9-15-7-16(5-6-17(15)21(30)33)28-20-18(19(27)32)11-31(29-20)10-14-4-2-1-3-13(14)8-26/h5-7,10-11,13-14H,1-4,9,12H2,(H2-,27,28,29,32,33)/p+1
InChIKeyBIBFTSQRLZKVFY-UHFFFAOYSA-O
XLogP2.54
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[(2-cyanocyclohexyl)methylidene]-5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]imino]-1H-pyrazol-2-ium-4-carboxamide with MolForge

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Related Compounds

US9957264, Example 5-5
CID 146011728
4-(cyclopentylamino)-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 137031108
4-amino-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 137288628
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
4-[[4-(cyanomethyl)-1-prop-1-en-2-ylpiperidin-4-yl]amino]-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide;ethane;propane
CID 144713336
4-[[4-(cyanomethyl)-1-prop-1-en-2-ylpiperidin-4-yl]amino]-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 144713337
4-[[(1S)-2-cyanocyclohexyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
CID 137282063
4-[[(1S,2S)-2-cyanocycloheptyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
CID 137282149
4-[[(1S)-2-cyanocycloheptyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
CID 137282150
4-[[(3S)-2-cyanohexan-3-yl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
CID 144713210
4-[[(1R,2R)-2-cyanocycloheptyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
CID 147416128

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyanocyclohexyl)methylidene]-5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]imino]-1H-pyrazol-2-ium-4-carboxamide?
The IUPAC name of 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) is 2-[(2-cyanocyclohexyl)methylidene]-5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]imino]-1H-pyrazol-2-ium-4-carboxamide.
What is the SMILES notation for 2-[(2-cyanocyclohexyl)methylidene]-5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]imino]-1H-pyrazol-2-ium-4-carboxamide?
The canonical SMILES for 2-[(2-cyanocyclohexyl)methylidene]-5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]imino]-1H-pyrazol-2-ium-4-carboxamide is N#CC1CCCCC1C=[N+]1C=C(C(N)=O)/C(=N/c2ccc3c(c2)CN(CC(F)(F)F)C3=O)N1.
What is the InChIKey of 2-[(2-cyanocyclohexyl)methylidene]-5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]imino]-1H-pyrazol-2-ium-4-carboxamide?
The InChIKey is BIBFTSQRLZKVFY-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21F3N6O2/c23-22(24,25)12-30-9-15-7-16(5-6-17(15)21(30)33)28-20-18(19(27)32)11-31(29-20)10-14-4-2-1-3-13(14)8-26/h5-7,10-11,13-14H,1-4,9,12H2,(H2-,27,28,29,32,33)/p+1.
What are the key properties of 2-[(2-cyanocyclohexyl)methylidene]-5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]imino]-1H-pyrazol-2-ium-4-carboxamide?
2-[(2-cyanocyclohexyl)methylidene]-5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]imino]-1H-pyrazol-2-ium-4-carboxamide has a molecular weight of 459.45 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyanocyclohexyl)methylidene]-5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]imino]-1H-pyrazol-2-ium-4-carboxamide is sourced from PubChem (CID 137043208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).