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

C24H29F3N6O3S — CID 137176696

IUPAC(E)-3-[[(1S,2S)-2-cyano-4-(dicyclopropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESN#C[C@H]1CC(N(C2CC2)C2CC2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C24H29F3N6O3S/c25-24(26,27)37(35,36)19-8-1-15(2-9-19)32-22(29)20(23(30)34)13-31-21-10-7-18(11-14(21)12-28)33(16-3-4-16)17-5-6-17/h1-2,8-9,13-14,16-18,21,31H,3-7,10-11H2,(H2,29,32)(H2,30,34)/b20-13+/t14-,18?,21+/m1/s1
InChIKeyZJOQCSQXNCTYHZ-QFXJPTRASA-N
MW538.60 g/mol
LogP2.62
Rot. Bonds9

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

(E)-3-[[(1S,2S)-2-cyano-4-(dicyclopropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176696) has the molecular formula C24H29F3N6O3S and a molecular weight of 538.60 g/mol. Its IUPAC name is (E)-3-[[(1S,2S)-2-cyano-4-(dicyclopropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1S,2S)-2-cyano-4-(dicyclopropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176696
Molecular FormulaC24H29F3N6O3S
Molecular Weight538.60 g/mol
Exact Mass538.20
IUPAC Name(E)-3-[[(1S,2S)-2-cyano-4-(dicyclopropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESN#C[C@H]1CC(N(C2CC2)C2CC2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C24H29F3N6O3S/c25-24(26,27)37(35,36)19-8-1-15(2-9-19)32-22(29)20(23(30)34)13-31-21-10-7-18(11-14(21)12-28)33(16-3-4-16)17-5-6-17/h1-2,8-9,13-14,16-18,21,31H,3-7,10-11H2,(H2,29,32)(H2,30,34)/b20-13+/t14-,18?,21+/m1/s1
InChIKeyZJOQCSQXNCTYHZ-QFXJPTRASA-N
XLogP2.62
TPSA154.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 52.62
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(1S,2S)-2-cyano-4-(dicyclopropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[(1S,2S)-2-cyano-4-(dicyclopropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176696) is (E)-3-[[(1S,2S)-2-cyano-4-(dicyclopropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[(1S,2S)-2-cyano-4-(dicyclopropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(1S,2S)-2-cyano-4-(dicyclopropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide is N#C[C@H]1CC(N(C2CC2)C2CC2)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)-2-cyano-4-(dicyclopropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is ZJOQCSQXNCTYHZ-QFXJPTRASA-N. The full InChI is InChI=1S/C24H29F3N6O3S/c25-24(26,27)37(35,36)19-8-1-15(2-9-19)32-22(29)20(23(30)34)13-31-21-10-7-18(11-14(21)12-28)33(16-3-4-16)17-5-6-17/h1-2,8-9,13-14,16-18,21,31H,3-7,10-11H2,(H2,29,32)(H2,30,34)/b20-13+/t14-,18?,21+/m1/s1.
What are the key properties of (E)-3-[[(1S,2S)-2-cyano-4-(dicyclopropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[[(1S,2S)-2-cyano-4-(dicyclopropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 538.60 g/mol, XLogP of 2.62, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1S,2S)-2-cyano-4-(dicyclopropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).