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

C25H31F3N6O3S — CID 137176672

IUPAC(E)-3-[[(1S,4R)-2-cyano-4-(dicyclopropylmethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESN#CC1C[C@H](NC(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/C25H31F3N6O3S/c26-25(27,28)38(36,37)19-8-5-17(6-9-19)34-23(30)20(24(31)35)13-32-21-10-7-18(11-16(21)12-29)33-22(14-1-2-14)15-3-4-15/h5-6,8-9,13-16,18,21-22,32-33H,1-4,7,10-11H2,(H2,30,34)(H2,31,35)/b20-13+/t16?,18-,21+/m1/s1
InChIKeyJUHQEMIJBCMSIO-MIAIVBDLSA-N
MW552.62 g/mol
LogP2.77
Rot. Bonds10

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

(E)-3-[[(1S,4R)-2-cyano-4-(dicyclopropylmethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176672) has the molecular formula C25H31F3N6O3S and a molecular weight of 552.62 g/mol. Its IUPAC name is (E)-3-[[(1S,4R)-2-cyano-4-(dicyclopropylmethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1S,4R)-2-cyano-4-(dicyclopropylmethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176672
Molecular FormulaC25H31F3N6O3S
Molecular Weight552.62 g/mol
Exact Mass552.21
IUPAC Name(E)-3-[[(1S,4R)-2-cyano-4-(dicyclopropylmethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESN#CC1C[C@H](NC(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/C25H31F3N6O3S/c26-25(27,28)38(36,37)19-8-5-17(6-9-19)34-23(30)20(24(31)35)13-32-21-10-7-18(11-16(21)12-29)33-22(14-1-2-14)15-3-4-15/h5-6,8-9,13-16,18,21-22,32-33H,1-4,7,10-11H2,(H2,30,34)(H2,31,35)/b20-13+/t16?,18-,21+/m1/s1
InChIKeyJUHQEMIJBCMSIO-MIAIVBDLSA-N
XLogP2.77
TPSA163.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.62
LogP ≤ 52.77
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,4R)-2-cyano-4-(dicyclopropylmethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[(1S,4R)-2-cyano-4-(dicyclopropylmethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176672) is (E)-3-[[(1S,4R)-2-cyano-4-(dicyclopropylmethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[(1S,4R)-2-cyano-4-(dicyclopropylmethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(1S,4R)-2-cyano-4-(dicyclopropylmethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide is N#CC1C[C@H](NC(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,4R)-2-cyano-4-(dicyclopropylmethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is JUHQEMIJBCMSIO-MIAIVBDLSA-N. The full InChI is InChI=1S/C25H31F3N6O3S/c26-25(27,28)38(36,37)19-8-5-17(6-9-19)34-23(30)20(24(31)35)13-32-21-10-7-18(11-16(21)12-29)33-22(14-1-2-14)15-3-4-15/h5-6,8-9,13-16,18,21-22,32-33H,1-4,7,10-11H2,(H2,30,34)(H2,31,35)/b20-13+/t16?,18-,21+/m1/s1.
What are the key properties of (E)-3-[[(1S,4R)-2-cyano-4-(dicyclopropylmethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[[(1S,4R)-2-cyano-4-(dicyclopropylmethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 552.62 g/mol, XLogP of 2.77, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1S,4R)-2-cyano-4-(dicyclopropylmethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).