(E)-3-[[(1S,2S,4S)-2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide

C23H29F3N6O — CID 137176802

IUPAC(E)-3-[[(1S,2S,4S)-2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESCC1(C)CN([C@H]2CC[C@H](N/C=C(C(N)=O)\C(N)=N\c3ccc(C(F)(F)F)cc3)[C@@H](C#N)C2)C1
InChIInChI=1S/C23H29F3N6O/c1-22(2)12-32(13-22)17-7-8-19(14(9-17)10-27)30-11-18(21(29)33)20(28)31-16-5-3-15(4-6-16)23(24,25)26/h3-6,11,14,17,19,30H,7-9,12-13H2,1-2H3,(H2,28,31)(H2,29,33)/b18-11+/t14-,17+,19+/m1/s1
InChIKeyIKGIQQUHYSRQGV-WROJRROYSA-N
MW462.52 g/mol
LogP3.06
Rot. Bonds6

About (E)-3-[[(1S,2S,4S)-2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide

(E)-3-[[(1S,2S,4S)-2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176802) has the molecular formula C23H29F3N6O and a molecular weight of 462.52 g/mol. Its IUPAC name is (E)-3-[[(1S,2S,4S)-2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1S,2S,4S)-2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176802
Molecular FormulaC23H29F3N6O
Molecular Weight462.52 g/mol
Exact Mass462.24
IUPAC Name(E)-3-[[(1S,2S,4S)-2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESCC1(C)CN([C@H]2CC[C@H](N/C=C(C(N)=O)\C(N)=N\c3ccc(C(F)(F)F)cc3)[C@@H](C#N)C2)C1
InChIInChI=1S/C23H29F3N6O/c1-22(2)12-32(13-22)17-7-8-19(14(9-17)10-27)30-11-18(21(29)33)20(28)31-16-5-3-15(4-6-16)23(24,25)26/h3-6,11,14,17,19,30H,7-9,12-13H2,1-2H3,(H2,28,31)(H2,29,33)/b18-11+/t14-,17+,19+/m1/s1
InChIKeyIKGIQQUHYSRQGV-WROJRROYSA-N
XLogP3.06
TPSA120.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.06
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[[(1S,2S,4S)-2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[2-Cyano-4-[(3-methyloxetan-3-yl)methylamino]cyclohexyl]-2-methylhydrazinyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123288791
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
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-[[(1S,2S,4R)-2-cyano-4-(3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176669

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(1S,2S,4S)-2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[(1S,2S,4S)-2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176802) is (E)-3-[[(1S,2S,4S)-2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[(1S,2S,4S)-2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(1S,2S,4S)-2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide is CC1(C)CN([C@H]2CC[C@H](N/C=C(C(N)=O)\C(N)=N\c3ccc(C(F)(F)F)cc3)[C@@H](C#N)C2)C1.
What is the InChIKey of (E)-3-[[(1S,2S,4S)-2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is IKGIQQUHYSRQGV-WROJRROYSA-N. The full InChI is InChI=1S/C23H29F3N6O/c1-22(2)12-32(13-22)17-7-8-19(14(9-17)10-27)30-11-18(21(29)33)20(28)31-16-5-3-15(4-6-16)23(24,25)26/h3-6,11,14,17,19,30H,7-9,12-13H2,1-2H3,(H2,28,31)(H2,29,33)/b18-11+/t14-,17+,19+/m1/s1.
What are the key properties of (E)-3-[[(1S,2S,4S)-2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[[(1S,2S,4S)-2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 462.52 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1S,2S,4S)-2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).