4-[[(3R)-4-cyanooxan-3-yl]amino]-N'-[4-[1-(cyclopropylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide

C23H25F3N6O2 — CID 144713499

IUPAC4-[[(3R)-4-cyanooxan-3-yl]amino]-N'-[4-[1-(cyclopropylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESN#CC1CCOC[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(C(NC2CC2)C(F)(F)F)cc1
InChIInChI=1S/C23H25F3N6O2/c24-23(25,26)20(30-15-5-6-15)13-1-3-16(4-2-13)31-21(28)19-17(7-9-29-22(19)33)32-18-12-34-10-8-14(18)11-27/h1-4,7,9,14-15,18,20,30H,5-6,8,10,12H2,(H2,28,31)(H2,29,32,33)/t14?,18-,20?/m0/s1
InChIKeyCRSMVYADRZMFOY-JMARDNNUSA-N
MW474.49 g/mol
LogP3.11
Rot. Bonds7

About 4-[[(3R)-4-cyanooxan-3-yl]amino]-N'-[4-[1-(cyclopropylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide

4-[[(3R)-4-cyanooxan-3-yl]amino]-N'-[4-[1-(cyclopropylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 144713499) has the molecular formula C23H25F3N6O2 and a molecular weight of 474.49 g/mol. Its IUPAC name is 4-[[(3R)-4-cyanooxan-3-yl]amino]-N'-[4-[1-(cyclopropylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[[(3R)-4-cyanooxan-3-yl]amino]-N'-[4-[1-(cyclopropylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID144713499
Molecular FormulaC23H25F3N6O2
Molecular Weight474.49 g/mol
Exact Mass474.20
IUPAC Name4-[[(3R)-4-cyanooxan-3-yl]amino]-N'-[4-[1-(cyclopropylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESN#CC1CCOC[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(C(NC2CC2)C(F)(F)F)cc1
InChIInChI=1S/C23H25F3N6O2/c24-23(25,26)20(30-15-5-6-15)13-1-3-16(4-2-13)31-21(28)19-17(7-9-29-22(19)33)32-18-12-34-10-8-14(18)11-27/h1-4,7,9,14-15,18,20,30H,5-6,8,10,12H2,(H2,28,31)(H2,29,32,33)/t14?,18-,20?/m0/s1
InChIKeyCRSMVYADRZMFOY-JMARDNNUSA-N
XLogP3.11
TPSA128.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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'-[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-[[(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,4R)-2-cyano-4-(cyclopropylmethylamino)cyclohexyl]amino]-2-[N'-[4-(3,3,3-trifluoropropyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176798
(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide
CID 137208740
4-(cyclohexylamino)-2-oxo-N'-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137281975
4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137281984
4-[[4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137282005
N'-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137282015
4-[[(1S)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137282075
methyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288559

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-4-cyanooxan-3-yl]amino]-N'-[4-[1-(cyclopropylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-[[(3R)-4-cyanooxan-3-yl]amino]-N'-[4-[1-(cyclopropylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide (CID 144713499) is 4-[[(3R)-4-cyanooxan-3-yl]amino]-N'-[4-[1-(cyclopropylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-[[(3R)-4-cyanooxan-3-yl]amino]-N'-[4-[1-(cyclopropylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-[[(3R)-4-cyanooxan-3-yl]amino]-N'-[4-[1-(cyclopropylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide is N#CC1CCOC[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(C(NC2CC2)C(F)(F)F)cc1.
What is the InChIKey of 4-[[(3R)-4-cyanooxan-3-yl]amino]-N'-[4-[1-(cyclopropylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is CRSMVYADRZMFOY-JMARDNNUSA-N. The full InChI is InChI=1S/C23H25F3N6O2/c24-23(25,26)20(30-15-5-6-15)13-1-3-16(4-2-13)31-21(28)19-17(7-9-29-22(19)33)32-18-12-34-10-8-14(18)11-27/h1-4,7,9,14-15,18,20,30H,5-6,8,10,12H2,(H2,28,31)(H2,29,32,33)/t14?,18-,20?/m0/s1.
What are the key properties of 4-[[(3R)-4-cyanooxan-3-yl]amino]-N'-[4-[1-(cyclopropylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
4-[[(3R)-4-cyanooxan-3-yl]amino]-N'-[4-[1-(cyclopropylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 474.49 g/mol, XLogP of 3.11, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-4-cyanooxan-3-yl]amino]-N'-[4-[1-(cyclopropylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 144713499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).