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

C21H27F3N6O5S2 — CID 144556433

IUPAC(E)-3-[[(1S,2S)-2-cyano-4-(2-methylsulfonylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESCS(=O)(=O)CCNC1CC[C@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(S(=O)(=O)C(F)(F)F)cc2)[C@@H](C#N)C1
InChIInChI=1S/C21H27F3N6O5S2/c1-36(32,33)9-8-28-15-4-7-18(13(10-15)11-25)29-12-17(20(27)31)19(26)30-14-2-5-16(6-3-14)37(34,35)21(22,23)24/h2-3,5-6,12-13,15,18,28-29H,4,7-10H2,1H3,(H2,26,30)(H2,27,31)/b17-12+/t13-,15?,18+/m1/s1
InChIKeyZQHQNKJTXMHWCC-BILFRPBXSA-N
MW564.61 g/mol
LogP0.62
Rot. Bonds10

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

(E)-3-[[(1S,2S)-2-cyano-4-(2-methylsulfonylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 144556433) has the molecular formula C21H27F3N6O5S2 and a molecular weight of 564.61 g/mol. Its IUPAC name is (E)-3-[[(1S,2S)-2-cyano-4-(2-methylsulfonylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1S,2S)-2-cyano-4-(2-methylsulfonylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID144556433
Molecular FormulaC21H27F3N6O5S2
Molecular Weight564.61 g/mol
Exact Mass564.14
IUPAC Name(E)-3-[[(1S,2S)-2-cyano-4-(2-methylsulfonylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESCS(=O)(=O)CCNC1CC[C@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(S(=O)(=O)C(F)(F)F)cc2)[C@@H](C#N)C1
InChIInChI=1S/C21H27F3N6O5S2/c1-36(32,33)9-8-28-15-4-7-18(13(10-15)11-25)29-12-17(20(27)31)19(26)30-14-2-5-16(6-3-14)37(34,35)21(22,23)24/h2-3,5-6,12-13,15,18,28-29H,4,7-10H2,1H3,(H2,26,30)(H2,27,31)/b17-12+/t13-,15?,18+/m1/s1
InChIKeyZQHQNKJTXMHWCC-BILFRPBXSA-N
XLogP0.62
TPSA197.60 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.61
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

(E)-3-[[(1S,2S,4S)-2-cyano-4-[[(1R)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 144556257
(E)-3-[[(1S,2S,4S)-2-cyano-4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 144556333
(E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-(methyliminomethyl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 144556160
(E)-3-[[(1R,4S)-2-cyano-4-(spiro[3.4]octan-2-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176879
(E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-methanimidoylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176662
(E)-3-[(2-cyanocyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176738
1-[2-cyano-4-(2-hydroxyethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89463382
3-amino-2-[[2-cyano-4-[(1,1-dioxothiolan-3-yl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
CID 123160846
(E)-3-[[1-(cyanomethyl)-4-(2-hydroxyethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307630
acetylene;(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-(cyclohexylamino)prop-2-enamide;formonitrile
CID 144556315
(E)-3-[[1-(cyanomethyl)-4-(cyclopropylmethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307688
1-[(1S,2S)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89470920

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(1S,2S)-2-cyano-4-(2-methylsulfonylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[(1S,2S)-2-cyano-4-(2-methylsulfonylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide (CID 144556433) is (E)-3-[[(1S,2S)-2-cyano-4-(2-methylsulfonylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[(1S,2S)-2-cyano-4-(2-methylsulfonylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(1S,2S)-2-cyano-4-(2-methylsulfonylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide is CS(=O)(=O)CCNC1CC[C@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(S(=O)(=O)C(F)(F)F)cc2)[C@@H](C#N)C1.
What is the InChIKey of (E)-3-[[(1S,2S)-2-cyano-4-(2-methylsulfonylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is ZQHQNKJTXMHWCC-BILFRPBXSA-N. The full InChI is InChI=1S/C21H27F3N6O5S2/c1-36(32,33)9-8-28-15-4-7-18(13(10-15)11-25)29-12-17(20(27)31)19(26)30-14-2-5-16(6-3-14)37(34,35)21(22,23)24/h2-3,5-6,12-13,15,18,28-29H,4,7-10H2,1H3,(H2,26,30)(H2,27,31)/b17-12+/t13-,15?,18+/m1/s1.
What are the key properties of (E)-3-[[(1S,2S)-2-cyano-4-(2-methylsulfonylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[[(1S,2S)-2-cyano-4-(2-methylsulfonylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 564.61 g/mol, XLogP of 0.62, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1S,2S)-2-cyano-4-(2-methylsulfonylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 144556433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).