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

C19H25FN6O — CID 137176807

IUPAC(E)-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESCN(C)[C@H]1CC[C@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)[C@@H](C#N)C1
InChIInChI=1S/C19H25FN6O/c1-26(2)15-7-8-17(12(9-15)10-21)24-11-16(19(23)27)18(22)25-14-5-3-13(20)4-6-14/h3-6,11-12,15,17,24H,7-9H2,1-2H3,(H2,22,25)(H2,23,27)/b16-11+/t12-,15+,17+/m1/s1
InChIKeyOMRPFGZSHMPHTR-FIZULQGTSA-N
MW372.45 g/mol
LogP1.40
Rot. Bonds6

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

(E)-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (PubChem CID 137176807) has the molecular formula C19H25FN6O and a molecular weight of 372.45 g/mol. Its IUPAC name is (E)-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
PubChem CID137176807
Molecular FormulaC19H25FN6O
Molecular Weight372.45 g/mol
Exact Mass372.21
IUPAC Name(E)-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESCN(C)[C@H]1CC[C@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)[C@@H](C#N)C1
InChIInChI=1S/C19H25FN6O/c1-26(2)15-7-8-17(12(9-15)10-21)24-11-16(19(23)27)18(22)25-14-5-3-13(20)4-6-14/h3-6,11-12,15,17,24H,7-9H2,1-2H3,(H2,22,25)(H2,23,27)/b16-11+/t12-,15+,17+/m1/s1
InChIKeyOMRPFGZSHMPHTR-FIZULQGTSA-N
XLogP1.40
TPSA120.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

1-[2-(Cyanomethyl)cyclohexyl]-2-[4-(trifluoromethyl)anilino]azet-1-ium-3-carboxamide
CID 123650103
3-Amino-2-[[1-(cyanomethyl)-4-(methylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123692029
1-[1-(Cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide
CID 123813334
1-[1-(Cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide
CID 123959816
(E)-3-[(2S)-2-cyano-4-(cyclobutylmethyl)piperazin-1-yl]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 129199286
N'-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 136950928
(E)-3-[[(1R,4S)-2-cyano-4-(oxetan-3-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176650
tert-butyl N-[[3-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-4-cyanocyclohexyl]methyl]carbamate
CID 137176651
(E)-3-[[(1S,2S,4S)-2-cyano-4-(2,2-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176656
(E)-3-(cyclohexylamino)-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137176667
(E)-3-[[(1R,4S)-2-cyano-4-(cyclobutylmethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176670
(E)-3-[[(1S,2S,4S)-2-methanimidoyl-4-(3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176680

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (CID 137176807) is (E)-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is CN(C)[C@H]1CC[C@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)[C@@H](C#N)C1.
What is the InChIKey of (E)-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The InChIKey is OMRPFGZSHMPHTR-FIZULQGTSA-N. The full InChI is InChI=1S/C19H25FN6O/c1-26(2)15-7-8-17(12(9-15)10-21)24-11-16(19(23)27)18(22)25-14-5-3-13(20)4-6-14/h3-6,11-12,15,17,24H,7-9H2,1-2H3,(H2,22,25)(H2,23,27)/b16-11+/t12-,15+,17+/m1/s1.
What are the key properties of (E)-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
(E)-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide has a molecular weight of 372.45 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).