(E)-3-[[(1S,4R)-2-cyano-4-(propan-2-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide

C21H27F3N6O2S — CID 137176866

IUPAC(E)-3-[[(1S,4R)-2-cyano-4-(propan-2-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESCC(C)N[C@@H]1CC[C@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(S(=O)C(F)(F)F)cc2)C(C#N)C1
InChIInChI=1S/C21H27F3N6O2S/c1-12(2)29-15-5-8-18(13(9-15)10-25)28-11-17(20(27)31)19(26)30-14-3-6-16(7-4-14)33(32)21(22,23)24/h3-4,6-7,11-13,15,18,28-29H,5,8-9H2,1-2H3,(H2,26,30)(H2,27,31)/b17-11+/t13?,15-,18+,33?/m1/s1
InChIKeyUQNXMQPGOMZHMO-LVFPTMORSA-N
MW484.55 g/mol
LogP2.32
Rot. Bonds8

About (E)-3-[[(1S,4R)-2-cyano-4-(propan-2-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide

(E)-3-[[(1S,4R)-2-cyano-4-(propan-2-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176866) has the molecular formula C21H27F3N6O2S and a molecular weight of 484.55 g/mol. Its IUPAC name is (E)-3-[[(1S,4R)-2-cyano-4-(propan-2-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1S,4R)-2-cyano-4-(propan-2-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176866
Molecular FormulaC21H27F3N6O2S
Molecular Weight484.55 g/mol
Exact Mass484.19
IUPAC Name(E)-3-[[(1S,4R)-2-cyano-4-(propan-2-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESCC(C)N[C@@H]1CC[C@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(S(=O)C(F)(F)F)cc2)C(C#N)C1
InChIInChI=1S/C21H27F3N6O2S/c1-12(2)29-15-5-8-18(13(9-15)10-25)28-11-17(20(27)31)19(26)30-14-3-6-16(7-4-14)33(32)21(22,23)24/h3-4,6-7,11-13,15,18,28-29H,5,8-9H2,1-2H3,(H2,26,30)(H2,27,31)/b17-11+/t13?,15-,18+,33?/m1/s1
InChIKeyUQNXMQPGOMZHMO-LVFPTMORSA-N
XLogP2.32
TPSA146.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 52.32
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(1S,4R)-2-cyano-4-(propan-2-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[(1S,4R)-2-cyano-4-(propan-2-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176866) is (E)-3-[[(1S,4R)-2-cyano-4-(propan-2-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[(1S,4R)-2-cyano-4-(propan-2-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(1S,4R)-2-cyano-4-(propan-2-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide is CC(C)N[C@@H]1CC[C@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(S(=O)C(F)(F)F)cc2)C(C#N)C1.
What is the InChIKey of (E)-3-[[(1S,4R)-2-cyano-4-(propan-2-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is UQNXMQPGOMZHMO-LVFPTMORSA-N. The full InChI is InChI=1S/C21H27F3N6O2S/c1-12(2)29-15-5-8-18(13(9-15)10-25)28-11-17(20(27)31)19(26)30-14-3-6-16(7-4-14)33(32)21(22,23)24/h3-4,6-7,11-13,15,18,28-29H,5,8-9H2,1-2H3,(H2,26,30)(H2,27,31)/b17-11+/t13?,15-,18+,33?/m1/s1.
What are the key properties of (E)-3-[[(1S,4R)-2-cyano-4-(propan-2-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[[(1S,4R)-2-cyano-4-(propan-2-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 484.55 g/mol, XLogP of 2.32, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1S,4R)-2-cyano-4-(propan-2-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).