(E)-3-[[1-(aminomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide

C18H25F4N7O — CID 137307598

IUPAC(E)-3-[[1-(aminomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
SMILESNCC1(N/C=C(C(N)=O)\C(N)=N\c2ccnc(F)c2)CCC(NCC(F)(F)F)CC1
InChIInChI=1S/C18H25F4N7O/c19-14-7-12(3-6-26-14)29-15(24)13(16(25)30)8-28-17(9-23)4-1-11(2-5-17)27-10-18(20,21)22/h3,6-8,11,27-28H,1-2,4-5,9-10,23H2,(H2,25,30)(H2,24,26,29)/b13-8+
InChIKeyVIPKKFYPUKPSFV-MDWZMJQESA-N
MW431.44 g/mol
LogP0.96
Rot. Bonds8

About (E)-3-[[1-(aminomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide

(E)-3-[[1-(aminomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide (PubChem CID 137307598) has the molecular formula C18H25F4N7O and a molecular weight of 431.44 g/mol. Its IUPAC name is (E)-3-[[1-(aminomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[1-(aminomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
PubChem CID137307598
Molecular FormulaC18H25F4N7O
Molecular Weight431.44 g/mol
Exact Mass431.21
IUPAC Name(E)-3-[[1-(aminomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
SMILESNCC1(N/C=C(C(N)=O)\C(N)=N\c2ccnc(F)c2)CCC(NCC(F)(F)F)CC1
InChIInChI=1S/C18H25F4N7O/c19-14-7-12(3-6-26-14)29-15(24)13(16(25)30)8-28-17(9-23)4-1-11(2-5-17)27-10-18(20,21)22/h3,6-8,11,27-28H,1-2,4-5,9-10,23H2,(H2,25,30)(H2,24,26,29)/b13-8+
InChIKeyVIPKKFYPUKPSFV-MDWZMJQESA-N
XLogP0.96
TPSA144.44 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 50.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[[1-(aminomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[1-(aminomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[1-(aminomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide (CID 137307598) is (E)-3-[[1-(aminomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[1-(aminomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[1-(aminomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide is NCC1(N/C=C(C(N)=O)\C(N)=N\c2ccnc(F)c2)CCC(NCC(F)(F)F)CC1.
What is the InChIKey of (E)-3-[[1-(aminomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide?
The InChIKey is VIPKKFYPUKPSFV-MDWZMJQESA-N. The full InChI is InChI=1S/C18H25F4N7O/c19-14-7-12(3-6-26-14)29-15(24)13(16(25)30)8-28-17(9-23)4-1-11(2-5-17)27-10-18(20,21)22/h3,6-8,11,27-28H,1-2,4-5,9-10,23H2,(H2,25,30)(H2,24,26,29)/b13-8+.
What are the key properties of (E)-3-[[1-(aminomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide?
(E)-3-[[1-(aminomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide has a molecular weight of 431.44 g/mol, XLogP of 0.96, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[1-(aminomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137307598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).