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

C19H23F4N7O — CID 137307734

IUPAC(E)-3-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
SMILESN#CCC1(N/C=C(C(N)=O)\C(N)=N\c2ccnc(F)c2)CCC(NCC(F)(F)F)CC1
InChIInChI=1S/C19H23F4N7O/c20-15-9-13(3-8-27-15)30-16(25)14(17(26)31)10-29-18(6-7-24)4-1-12(2-5-18)28-11-19(21,22)23/h3,8-10,12,28-29H,1-2,4-6,11H2,(H2,26,31)(H2,25,27,30)/b14-10+
InChIKeyUPXIIUQUOGZQCQ-GXDHUFHOSA-N
MW441.43 g/mol
LogP1.92
Rot. Bonds8

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

(E)-3-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide (PubChem CID 137307734) has the molecular formula C19H23F4N7O and a molecular weight of 441.43 g/mol. Its IUPAC name is (E)-3-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
PubChem CID137307734
Molecular FormulaC19H23F4N7O
Molecular Weight441.43 g/mol
Exact Mass441.19
IUPAC Name(E)-3-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
SMILESN#CCC1(N/C=C(C(N)=O)\C(N)=N\c2ccnc(F)c2)CCC(NCC(F)(F)F)CC1
InChIInChI=1S/C19H23F4N7O/c20-15-9-13(3-8-27-15)30-16(25)14(17(26)31)10-29-18(6-7-24)4-1-12(2-5-18)28-11-19(21,22)23/h3,8-10,12,28-29H,1-2,4-6,11H2,(H2,26,31)(H2,25,27,30)/b14-10+
InChIKeyUPXIIUQUOGZQCQ-GXDHUFHOSA-N
XLogP1.92
TPSA142.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 51.92
H-Bond Donors ≤ 54
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'}

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Related Compounds

(E)-3-[[1-(aminomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
CID 137307598
(E)-3-[[1-(cyanomethyl)-4-(2-hydroxyethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307630
(E)-3-[[1-(cyanomethyl)-4-(cyclopropylmethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307688
(E)-3-[[1-(cyanomethyl)-4-(2,2-difluoroethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307681
(E)-3-[[1-(aminomethyl)-4-(4-chloroanilino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
CID 137307743
(E)-3-[[1-(aminomethyl)-4-(3-chloroanilino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
CID 137307712
(E)-3-[[4-(cyanomethyl)-1-(imidazo[1,2-a]pyridin-2-ylmethyl)piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
CID 137307702
(E)-3-[[4-(aminomethyl)-1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
CID 137307713
(E)-3-[[1-(aminomethyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307676
1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462146
(E)-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]-3-[[4-(methylaminomethyl)-1-(pyrazolo[1,5-a]pyridin-7-ylmethyl)piperidin-4-yl]amino]prop-2-enamide
CID 137307581
methyl 4-(cyanomethyl)-4-[[3-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288649

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide (CID 137307734) is (E)-3-[[1-(cyanomethyl)-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-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide is N#CCC1(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-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide?
The InChIKey is UPXIIUQUOGZQCQ-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H23F4N7O/c20-15-9-13(3-8-27-15)30-16(25)14(17(26)31)10-29-18(6-7-24)4-1-12(2-5-18)28-11-19(21,22)23/h3,8-10,12,28-29H,1-2,4-6,11H2,(H2,26,31)(H2,25,27,30)/b14-10+.
What are the key properties of (E)-3-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide?
(E)-3-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide has a molecular weight of 441.43 g/mol, XLogP of 1.92, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137307734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).