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

C20H23F5N6O3S — CID 137176709

IUPAC(E)-3-[[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESN#C[C@H]1C[C@@H](NCC(F)F)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C20H23F5N6O3S/c21-17(22)10-29-13-3-6-16(11(7-13)8-26)30-9-15(19(28)32)18(27)31-12-1-4-14(5-2-12)35(33,34)20(23,24)25/h1-2,4-5,9,11,13,16-17,29-30H,3,6-7,10H2,(H2,27,31)(H2,28,32)/b15-9+/t11-,13+,16+/m1/s1
InChIKeyLDVXFYAKCLSYMC-NRFJJHEDSA-N
MW522.50 g/mol
LogP1.84
Rot. Bonds9

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

(E)-3-[[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176709) has the molecular formula C20H23F5N6O3S and a molecular weight of 522.50 g/mol. Its IUPAC name is (E)-3-[[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176709
Molecular FormulaC20H23F5N6O3S
Molecular Weight522.50 g/mol
Exact Mass522.15
IUPAC Name(E)-3-[[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESN#C[C@H]1C[C@@H](NCC(F)F)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C20H23F5N6O3S/c21-17(22)10-29-13-3-6-16(11(7-13)8-26)30-9-15(19(28)32)18(27)31-12-1-4-14(5-2-12)35(33,34)20(23,24)25/h1-2,4-5,9,11,13,16-17,29-30H,3,6-7,10H2,(H2,27,31)(H2,28,32)/b15-9+/t11-,13+,16+/m1/s1
InChIKeyLDVXFYAKCLSYMC-NRFJJHEDSA-N
XLogP1.84
TPSA163.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.50
LogP ≤ 51.84
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176709) is (E)-3-[[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)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-(2,2-difluoroethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide is N#C[C@H]1C[C@@H](NCC(F)F)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of (E)-3-[[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is LDVXFYAKCLSYMC-NRFJJHEDSA-N. The full InChI is InChI=1S/C20H23F5N6O3S/c21-17(22)10-29-13-3-6-16(11(7-13)8-26)30-9-15(19(28)32)18(27)31-12-1-4-14(5-2-12)35(33,34)20(23,24)25/h1-2,4-5,9,11,13,16-17,29-30H,3,6-7,10H2,(H2,27,31)(H2,28,32)/b15-9+/t11-,13+,16+/m1/s1.
What are the key properties of (E)-3-[[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 522.50 g/mol, XLogP of 1.84, 9 rotatable bonds, 4 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-(2,2-difluoroethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).