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

C21H25F3N6O2 — CID 137176650

IUPAC(E)-3-[[(1R,4S)-2-cyano-4-(oxetan-3-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESN#CC1C[C@@H](NC2COC2)CC[C@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H25F3N6O2/c22-21(23,24)13-1-3-14(4-2-13)30-19(26)17(20(27)31)9-28-18-6-5-15(7-12(18)8-25)29-16-10-32-11-16/h1-4,9,12,15-16,18,28-29H,5-7,10-11H2,(H2,26,30)(H2,27,31)/b17-9+/t12?,15-,18+/m0/s1
InChIKeyMYCOTCHESXOYSE-YRWNPCTLSA-N
MW450.47 g/mol
LogP1.70
Rot. Bonds7

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

(E)-3-[[(1R,4S)-2-cyano-4-(oxetan-3-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176650) has the molecular formula C21H25F3N6O2 and a molecular weight of 450.47 g/mol. Its IUPAC name is (E)-3-[[(1R,4S)-2-cyano-4-(oxetan-3-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1R,4S)-2-cyano-4-(oxetan-3-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176650
Molecular FormulaC21H25F3N6O2
Molecular Weight450.47 g/mol
Exact Mass450.20
IUPAC Name(E)-3-[[(1R,4S)-2-cyano-4-(oxetan-3-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESN#CC1C[C@@H](NC2COC2)CC[C@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H25F3N6O2/c22-21(23,24)13-1-3-14(4-2-13)30-19(26)17(20(27)31)9-28-18-6-5-15(7-12(18)8-25)29-16-10-32-11-16/h1-4,9,12,15-16,18,28-29H,5-7,10-11H2,(H2,26,30)(H2,27,31)/b17-9+/t12?,15-,18+/m0/s1
InChIKeyMYCOTCHESXOYSE-YRWNPCTLSA-N
XLogP1.70
TPSA138.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 51.70
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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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
(2E)-4-amino-2-[[[1-(cyanomethyl)-4-(2-methoxyethylamino)cyclohexyl]amino]methylidene]-4-(4-fluorophenyl)iminobutanamide
CID 134408020
N'-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 136950928
(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-[[(1R,4S)-2-cyano-4-(cyclobutylmethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176670
(E)-3-[[(1S,2S,4S)-2-methanimidoyl-4-(3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176680
(E)-3-(cyclohexylamino)-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176685
(E)-3-[[(1S,2S,4S)-2-cyano-4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176698
(E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176700
(E)-3-(cyclohexylamino)-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176703

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(1R,4S)-2-cyano-4-(oxetan-3-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[(1R,4S)-2-cyano-4-(oxetan-3-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176650) is (E)-3-[[(1R,4S)-2-cyano-4-(oxetan-3-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[(1R,4S)-2-cyano-4-(oxetan-3-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(1R,4S)-2-cyano-4-(oxetan-3-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide is N#CC1C[C@@H](NC2COC2)CC[C@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-3-[[(1R,4S)-2-cyano-4-(oxetan-3-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is MYCOTCHESXOYSE-YRWNPCTLSA-N. The full InChI is InChI=1S/C21H25F3N6O2/c22-21(23,24)13-1-3-14(4-2-13)30-19(26)17(20(27)31)9-28-18-6-5-15(7-12(18)8-25)29-16-10-32-11-16/h1-4,9,12,15-16,18,28-29H,5-7,10-11H2,(H2,26,30)(H2,27,31)/b17-9+/t12?,15-,18+/m0/s1.
What are the key properties of (E)-3-[[(1R,4S)-2-cyano-4-(oxetan-3-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[[(1R,4S)-2-cyano-4-(oxetan-3-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 450.47 g/mol, XLogP of 1.70, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1R,4S)-2-cyano-4-(oxetan-3-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).