(E)-3-[[(1S,2R,4R)-2-(cyanomethyl)-4-[[(1R)-1-cyclopropylprop-2-enyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide

C25H31F3N6O3S — CID 137176746

IUPAC(E)-3-[[(1S,2R,4R)-2-(cyanomethyl)-4-[[(1R)-1-cyclopropylprop-2-enyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESC=C[C@@H](N[C@@H]1CC[C@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(S(=O)(=O)C(F)(F)F)cc2)[C@@H](CC#N)C1)C1CC1
InChIInChI=1S/C25H31F3N6O3S/c1-2-21(15-3-4-15)33-18-7-10-22(16(13-18)11-12-29)32-14-20(24(31)35)23(30)34-17-5-8-19(9-6-17)38(36,37)25(26,27)28/h2,5-6,8-9,14-16,18,21-22,32-33H,1,3-4,7,10-11,13H2,(H2,30,34)(H2,31,35)/b20-14+/t16-,18+,21+,22-/m0/s1
InChIKeyHYVAUFRCVRQLGR-LKBDEHJBSA-N
MW552.62 g/mol
LogP2.93
Rot. Bonds11

About (E)-3-[[(1S,2R,4R)-2-(cyanomethyl)-4-[[(1R)-1-cyclopropylprop-2-enyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide

(E)-3-[[(1S,2R,4R)-2-(cyanomethyl)-4-[[(1R)-1-cyclopropylprop-2-enyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176746) has the molecular formula C25H31F3N6O3S and a molecular weight of 552.62 g/mol. Its IUPAC name is (E)-3-[[(1S,2R,4R)-2-(cyanomethyl)-4-[[(1R)-1-cyclopropylprop-2-enyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1S,2R,4R)-2-(cyanomethyl)-4-[[(1R)-1-cyclopropylprop-2-enyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176746
Molecular FormulaC25H31F3N6O3S
Molecular Weight552.62 g/mol
Exact Mass552.21
IUPAC Name(E)-3-[[(1S,2R,4R)-2-(cyanomethyl)-4-[[(1R)-1-cyclopropylprop-2-enyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESC=C[C@@H](N[C@@H]1CC[C@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(S(=O)(=O)C(F)(F)F)cc2)[C@@H](CC#N)C1)C1CC1
InChIInChI=1S/C25H31F3N6O3S/c1-2-21(15-3-4-15)33-18-7-10-22(16(13-18)11-12-29)32-14-20(24(31)35)23(30)34-17-5-8-19(9-6-17)38(36,37)25(26,27)28/h2,5-6,8-9,14-16,18,21-22,32-33H,1,3-4,7,10-11,13H2,(H2,30,34)(H2,31,35)/b20-14+/t16-,18+,21+,22-/m0/s1
InChIKeyHYVAUFRCVRQLGR-LKBDEHJBSA-N
XLogP2.93
TPSA163.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.62
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[[(1S,2R,4R)-2-(cyanomethyl)-4-[[(1R)-1-cyclopropylprop-2-enyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide with MolForge

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Related Compounds

3-Amino-2-[[2-cyano-4-[(1,1-dioxothiolan-3-yl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
CID 123160846
2-[N-[(E)-[2-cyano-4-(methylamino)cyclohexylidene]amino]-N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]butanamide
CID 123181147
1-[4-[2-(Fluoromethyl)pyrrolidin-1-yl]-2-methanimidoylcyclohexyl]-2-[4-(trifluoromethylsulfonyl)anilino]azet-1-ium-3-carboxamide
CID 123341112
3-amino-2-[[2-(2H-azirin-3-yl)-4-(propan-2-ylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
CID 123513231
3-Amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide
CID 123575166
3-Amino-2-[[2-cyano-4-(2-methylsulfonylethylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
CID 123596442
3-Amino-2-[[2-cyano-4-(3-fluoropyrrolidin-1-yl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
CID 123656527
3-Amino-2-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide
CID 123742140
3-Amino-2-[[4-(2,2-difluoroethylamino)-2-(methyliminomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
CID 123841415
3-Amino-2-[[2-(cyanomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
CID 123980546
(2E)-5-amino-2-[[[(1S,4R)-2-cyano-4-(3,3,3-trifluoropropylamino)cyclohexyl]amino]methylidene]-5-[4-(trifluoromethylsulfonyl)phenyl]iminopentanamide
CID 130284702
(E)-3-[[(3S,4S)-3-cyano-1-(2,2-difluoroethyl)piperidin-4-yl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176649

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(1S,2R,4R)-2-(cyanomethyl)-4-[[(1R)-1-cyclopropylprop-2-enyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[(1S,2R,4R)-2-(cyanomethyl)-4-[[(1R)-1-cyclopropylprop-2-enyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176746) is (E)-3-[[(1S,2R,4R)-2-(cyanomethyl)-4-[[(1R)-1-cyclopropylprop-2-enyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[(1S,2R,4R)-2-(cyanomethyl)-4-[[(1R)-1-cyclopropylprop-2-enyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(1S,2R,4R)-2-(cyanomethyl)-4-[[(1R)-1-cyclopropylprop-2-enyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide is C=C[C@@H](N[C@@H]1CC[C@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(S(=O)(=O)C(F)(F)F)cc2)[C@@H](CC#N)C1)C1CC1.
What is the InChIKey of (E)-3-[[(1S,2R,4R)-2-(cyanomethyl)-4-[[(1R)-1-cyclopropylprop-2-enyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is HYVAUFRCVRQLGR-LKBDEHJBSA-N. The full InChI is InChI=1S/C25H31F3N6O3S/c1-2-21(15-3-4-15)33-18-7-10-22(16(13-18)11-12-29)32-14-20(24(31)35)23(30)34-17-5-8-19(9-6-17)38(36,37)25(26,27)28/h2,5-6,8-9,14-16,18,21-22,32-33H,1,3-4,7,10-11,13H2,(H2,30,34)(H2,31,35)/b20-14+/t16-,18+,21+,22-/m0/s1.
What are the key properties of (E)-3-[[(1S,2R,4R)-2-(cyanomethyl)-4-[[(1R)-1-cyclopropylprop-2-enyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[[(1S,2R,4R)-2-(cyanomethyl)-4-[[(1R)-1-cyclopropylprop-2-enyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 552.62 g/mol, XLogP of 2.93, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1S,2R,4R)-2-(cyanomethyl)-4-[[(1R)-1-cyclopropylprop-2-enyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).