(E)-3-[[(3S,4S)-3-cyano-1-(2,2-difluoroethyl)piperidin-4-yl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide

C19H21F5N6O2S — CID 137176649

IUPAC(E)-3-[[(3S,4S)-3-cyano-1-(2,2-difluoroethyl)piperidin-4-yl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESN#C[C@H]1CN(CC(F)F)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(S(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H21F5N6O2S/c20-16(21)10-30-6-5-15(11(7-25)9-30)28-8-14(18(27)31)17(26)29-12-1-3-13(4-2-12)33(32)19(22,23)24/h1-4,8,11,15-16,28H,5-6,9-10H2,(H2,26,29)(H2,27,31)/b14-8+/t11-,15-,33?/m0/s1
InChIKeyQGLBENZWFSAHFO-ZFUJZGOOSA-N
MW492.47 g/mol
LogP1.74
Rot. Bonds8

About (E)-3-[[(3S,4S)-3-cyano-1-(2,2-difluoroethyl)piperidin-4-yl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide

(E)-3-[[(3S,4S)-3-cyano-1-(2,2-difluoroethyl)piperidin-4-yl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176649) has the molecular formula C19H21F5N6O2S and a molecular weight of 492.47 g/mol. Its IUPAC name is (E)-3-[[(3S,4S)-3-cyano-1-(2,2-difluoroethyl)piperidin-4-yl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(3S,4S)-3-cyano-1-(2,2-difluoroethyl)piperidin-4-yl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176649
Molecular FormulaC19H21F5N6O2S
Molecular Weight492.47 g/mol
Exact Mass492.14
IUPAC Name(E)-3-[[(3S,4S)-3-cyano-1-(2,2-difluoroethyl)piperidin-4-yl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESN#C[C@H]1CN(CC(F)F)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(S(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H21F5N6O2S/c20-16(21)10-30-6-5-15(11(7-25)9-30)28-8-14(18(27)31)17(26)29-12-1-3-13(4-2-12)33(32)19(22,23)24/h1-4,8,11,15-16,28H,5-6,9-10H2,(H2,26,29)(H2,27,31)/b14-8+/t11-,15-,33?/m0/s1
InChIKeyQGLBENZWFSAHFO-ZFUJZGOOSA-N
XLogP1.74
TPSA137.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.47
LogP ≤ 51.74
H-Bond Donors ≤ 53
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'}

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Related Compounds

3-Amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide
CID 123575166
(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-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-methanimidoylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176662
(E)-3-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(difluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176665
(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
(E)-3-[[(1S,4R)-2-cyano-4-(dicyclopropylmethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176672
(E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176674
(E)-3-[[(1S,2R)-2-ethenyl-4-(2-methylsulfinylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176682
(E)-3-[[(1S,2S)-2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176684
(E)-3-[[(1S,2S)-2-cyano-4-(dicyclopropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176696
(E)-3-[[(1S)-2-cyano-4-(dicyclopropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176697
(E)-3-[[(2S)-5-(2-methylsulfonylethylamino)heptan-2-yl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176705

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(3S,4S)-3-cyano-1-(2,2-difluoroethyl)piperidin-4-yl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (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) is (E)-3-[[(3S,4S)-3-cyano-1-(2,2-difluoroethyl)piperidin-4-yl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[(3S,4S)-3-cyano-1-(2,2-difluoroethyl)piperidin-4-yl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(3S,4S)-3-cyano-1-(2,2-difluoroethyl)piperidin-4-yl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide is N#C[C@H]1CN(CC(F)F)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(S(=O)C(F)(F)F)cc1.
What is the InChIKey of (E)-3-[[(3S,4S)-3-cyano-1-(2,2-difluoroethyl)piperidin-4-yl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is QGLBENZWFSAHFO-ZFUJZGOOSA-N. The full InChI is InChI=1S/C19H21F5N6O2S/c20-16(21)10-30-6-5-15(11(7-25)9-30)28-8-14(18(27)31)17(26)29-12-1-3-13(4-2-12)33(32)19(22,23)24/h1-4,8,11,15-16,28H,5-6,9-10H2,(H2,26,29)(H2,27,31)/b14-8+/t11-,15-,33?/m0/s1.
What are the key properties of (E)-3-[[(3S,4S)-3-cyano-1-(2,2-difluoroethyl)piperidin-4-yl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[[(3S,4S)-3-cyano-1-(2,2-difluoroethyl)piperidin-4-yl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 492.47 g/mol, XLogP of 1.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(3S,4S)-3-cyano-1-(2,2-difluoroethyl)piperidin-4-yl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).