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

C26H33F3N6O3S — CID 144556333

IUPAC(E)-3-[[(1S,2S,4S)-2-cyano-4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESCN(C(C1CC1)C1CC1)[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](C#N)C1
InChIInChI=1S/C26H33F3N6O3S/c1-35(23(15-2-3-15)16-4-5-16)19-8-11-22(17(12-19)13-30)33-14-21(25(32)36)24(31)34-18-6-9-20(10-7-18)39(37,38)26(27,28)29/h6-7,9-10,14-17,19,22-23,33H,2-5,8,11-12H2,1H3,(H2,31,34)(H2,32,36)/b21-14+/t17-,19+,22+/m1/s1
InChIKeyYOIYBMKLTCDVRJ-LEGOWFDESA-N
MW566.65 g/mol
LogP3.11
Rot. Bonds10

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

(E)-3-[[(1S,2S,4S)-2-cyano-4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 144556333) has the molecular formula C26H33F3N6O3S and a molecular weight of 566.65 g/mol. Its IUPAC name is (E)-3-[[(1S,2S,4S)-2-cyano-4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1S,2S,4S)-2-cyano-4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID144556333
Molecular FormulaC26H33F3N6O3S
Molecular Weight566.65 g/mol
Exact Mass566.23
IUPAC Name(E)-3-[[(1S,2S,4S)-2-cyano-4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESCN(C(C1CC1)C1CC1)[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](C#N)C1
InChIInChI=1S/C26H33F3N6O3S/c1-35(23(15-2-3-15)16-4-5-16)19-8-11-22(17(12-19)13-30)33-14-21(25(32)36)24(31)34-18-6-9-20(10-7-18)39(37,38)26(27,28)29/h6-7,9-10,14-17,19,22-23,33H,2-5,8,11-12H2,1H3,(H2,31,34)(H2,32,36)/b21-14+/t17-,19+,22+/m1/s1
InChIKeyYOIYBMKLTCDVRJ-LEGOWFDESA-N
XLogP3.11
TPSA154.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.65
LogP ≤ 53.11
H-Bond Donors ≤ 53
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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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)-2-cyano-4-(2-methylsulfonylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 144556433
(E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-methanimidoylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176662
(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-[(2-cyanocyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176738
(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
1-[(1S,2S,4R)-2-cyano-4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90367338
1-[(2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90367239
acetylene;(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-(cyclohexylamino)prop-2-enamide;formonitrile
CID 144556315
3-amino-2-[[2-cyano-4-[(1,1-dioxothiolan-3-yl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
CID 123160846
(E)-3-[(2-cyanocyclohexyl)amino]-N'-[6-(difluoromethyl)-3-pyridinyl]-2-formylprop-2-enimidamide;(3E)-3-[(cyclohexylamino)methylidene]-4-methylazetidin-2-one;formonitrile;methanamine;6-(trifluoromethyl)pyridin-3-amine
CID 144556292
(E)-3-[[1-(cyanomethyl)-4-(2-hydroxyethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307630

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(1S,2S,4S)-2-cyano-4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[(1S,2S,4S)-2-cyano-4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide (CID 144556333) is (E)-3-[[(1S,2S,4S)-2-cyano-4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[(1S,2S,4S)-2-cyano-4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(1S,2S,4S)-2-cyano-4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide is CN(C(C1CC1)C1CC1)[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](C#N)C1.
What is the InChIKey of (E)-3-[[(1S,2S,4S)-2-cyano-4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is YOIYBMKLTCDVRJ-LEGOWFDESA-N. The full InChI is InChI=1S/C26H33F3N6O3S/c1-35(23(15-2-3-15)16-4-5-16)19-8-11-22(17(12-19)13-30)33-14-21(25(32)36)24(31)34-18-6-9-20(10-7-18)39(37,38)26(27,28)29/h6-7,9-10,14-17,19,22-23,33H,2-5,8,11-12H2,1H3,(H2,31,34)(H2,32,36)/b21-14+/t17-,19+,22+/m1/s1.
What are the key properties of (E)-3-[[(1S,2S,4S)-2-cyano-4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[[(1S,2S,4S)-2-cyano-4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 566.65 g/mol, XLogP of 3.11, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1S,2S,4S)-2-cyano-4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 144556333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).