4-[[(1R,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide

C23H25F3N6O — CID 137281905

IUPAC4-[[(1R,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
SMILESN#CC1C[C@@H](N2CCC2)CC[C@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H25F3N6O/c24-23(25,26)15-2-4-16(5-3-15)30-21(28)20-19(8-9-29-22(20)33)31-18-7-6-17(12-14(18)13-27)32-10-1-11-32/h2-5,8-9,14,17-18H,1,6-7,10-12H2,(H2,28,30)(H2,29,31,33)/t14?,17-,18+/m0/s1
InChIKeyQUNQHSYUABVNJW-CXRLMVSZSA-N
MW458.49 g/mol
LogP3.61
Rot. Bonds5

About 4-[[(1R,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide

4-[[(1R,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide (PubChem CID 137281905) has the molecular formula C23H25F3N6O and a molecular weight of 458.49 g/mol. Its IUPAC name is 4-[[(1R,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[[(1R,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
PubChem CID137281905
Molecular FormulaC23H25F3N6O
Molecular Weight458.49 g/mol
Exact Mass458.20
IUPAC Name4-[[(1R,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
SMILESN#CC1C[C@@H](N2CCC2)CC[C@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H25F3N6O/c24-23(25,26)15-2-4-16(5-3-15)30-21(28)20-19(8-9-29-22(20)33)31-18-7-6-17(12-14(18)13-27)32-10-1-11-32/h2-5,8-9,14,17-18H,1,6-7,10-12H2,(H2,28,30)(H2,29,31,33)/t14?,17-,18+/m0/s1
InChIKeyQUNQHSYUABVNJW-CXRLMVSZSA-N
XLogP3.61
TPSA110.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.61
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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Related Compounds

3-Amino-2-[[2-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123295353
1-[2-(Cyanomethyl)cyclohexyl]-2-[4-(trifluoromethyl)anilino]azet-1-ium-3-carboxamide
CID 123650103
1-[1-(Cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide
CID 123813334
1-[1-(Cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide
CID 123959816
N'-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 136950928
5-(Azetidin-1-yl)-2-[[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,5-dihydropyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]cyclohexane-1-carbonitrile
CID 137101968
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,4S)-2-cyano-4-(2,2-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176656
(E)-3-[[4-(azetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(1,1-difluoro-1-phosphanylpropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176664
(E)-3-[[(1R,4S)-2-cyano-4-(cyclobutylmethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176670

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-[[(1R,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide (CID 137281905) is 4-[[(1R,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-[[(1R,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-[[(1R,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide is N#CC1C[C@@H](N2CCC2)CC[C@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[[(1R,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide?
The InChIKey is QUNQHSYUABVNJW-CXRLMVSZSA-N. The full InChI is InChI=1S/C23H25F3N6O/c24-23(25,26)15-2-4-16(5-3-15)30-21(28)20-19(8-9-29-22(20)33)31-18-7-6-17(12-14(18)13-27)32-10-1-11-32/h2-5,8-9,14,17-18H,1,6-7,10-12H2,(H2,28,30)(H2,29,31,33)/t14?,17-,18+/m0/s1.
What are the key properties of 4-[[(1R,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide?
4-[[(1R,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide has a molecular weight of 458.49 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137281905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).