N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-[[1-(cyanomethyl)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide

C21H23F3N6O — CID 137288760

IUPACN'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-[[1-(cyanomethyl)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
SMILESN#CCC1(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(C(N)C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C21H23F3N6O/c22-21(23,24)17(26)13-3-5-14(6-4-13)29-18(27)16-15(7-12-28-19(16)31)30-20(10-11-25)8-1-2-9-20/h3-7,12,17H,1-2,8-10,26H2,(H2,27,29)(H2,28,30,31)
InChIKeyGWFSTHAKKNXNQU-UHFFFAOYSA-N
MW432.45 g/mol
LogP3.61
Rot. Bonds6

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

N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-[[1-(cyanomethyl)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137288760) has the molecular formula C21H23F3N6O and a molecular weight of 432.45 g/mol. Its IUPAC name is N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-[[1-(cyanomethyl)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-[[1-(cyanomethyl)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137288760
Molecular FormulaC21H23F3N6O
Molecular Weight432.45 g/mol
Exact Mass432.19
IUPAC NameN'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-[[1-(cyanomethyl)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
SMILESN#CCC1(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(C(N)C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C21H23F3N6O/c22-21(23,24)17(26)13-3-5-14(6-4-13)29-18(27)16-15(7-12-28-19(16)31)30-20(10-11-25)8-1-2-9-20/h3-7,12,17H,1-2,8-10,26H2,(H2,27,29)(H2,28,30,31)
InChIKeyGWFSTHAKKNXNQU-UHFFFAOYSA-N
XLogP3.61
TPSA133.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.61
H-Bond Donors ≤ 54
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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Related Compounds

3-Amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123609072
1-[2-(Cyanomethyl)cyclohexyl]-2-[4-(trifluoromethyl)anilino]azet-1-ium-3-carboxamide
CID 123650103
1-[1-(Cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide
CID 123959816
4-amino-2-oxo-N'-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 136421547
N'-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 136950928
4-(cyclohexylamino)-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 137028701
1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(2,2,2-trifluoroethylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137093160
4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137152937
N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137156300
(E)-3-[(4-oxocyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176648
(E)-3-[[(1R,4S)-2-cyano-4-(oxetan-3-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176650
(E)-3-[[(1S,2S,4S)-2-cyano-4-(2,2-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176656

Frequently Asked Questions

What is the IUPAC name of N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-[[1-(cyanomethyl)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-[[1-(cyanomethyl)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide (CID 137288760) is N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-[[1-(cyanomethyl)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-[[1-(cyanomethyl)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-[[1-(cyanomethyl)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide is N#CCC1(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(C(N)C(F)(F)F)cc2)CCCC1.
What is the InChIKey of N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-[[1-(cyanomethyl)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is GWFSTHAKKNXNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O/c22-21(23,24)17(26)13-3-5-14(6-4-13)29-18(27)16-15(7-12-28-19(16)31)30-20(10-11-25)8-1-2-9-20/h3-7,12,17H,1-2,8-10,26H2,(H2,27,29)(H2,28,30,31).
What are the key properties of N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-[[1-(cyanomethyl)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide?
N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-[[1-(cyanomethyl)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 432.45 g/mol, XLogP of 3.61, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-[[1-(cyanomethyl)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137288760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).