(E)-3-[[2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide

C24H31F3N6O2 — CID 137176822

IUPAC(E)-3-[[2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESCC1(C)CN(C2CCC(N/C=C(C(N)=O)\C(N)=N\c3ccc(C(O)C(F)(F)F)cc3)C(C#N)C2)C1
InChIInChI=1S/C24H31F3N6O2/c1-23(2)12-33(13-23)17-7-8-19(15(9-17)10-28)31-11-18(22(30)35)21(29)32-16-5-3-14(4-6-16)20(34)24(25,26)27/h3-6,11,15,17,19-20,31,34H,7-9,12-13H2,1-2H3,(H2,29,32)(H2,30,35)/b18-11+
InChIKeyAOVKSFLAUVWHFB-WOJGMQOQSA-N
MW492.55 g/mol
LogP2.63
Rot. Bonds7

About (E)-3-[[2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide

(E)-3-[[2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176822) has the molecular formula C24H31F3N6O2 and a molecular weight of 492.55 g/mol. Its IUPAC name is (E)-3-[[2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176822
Molecular FormulaC24H31F3N6O2
Molecular Weight492.55 g/mol
Exact Mass492.25
IUPAC Name(E)-3-[[2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESCC1(C)CN(C2CCC(N/C=C(C(N)=O)\C(N)=N\c3ccc(C(O)C(F)(F)F)cc3)C(C#N)C2)C1
InChIInChI=1S/C24H31F3N6O2/c1-23(2)12-33(13-23)17-7-8-19(15(9-17)10-28)31-11-18(22(30)35)21(29)32-16-5-3-14(4-6-16)20(34)24(25,26)27/h3-6,11,15,17,19-20,31,34H,7-9,12-13H2,1-2H3,(H2,29,32)(H2,30,35)/b18-11+
InChIKeyAOVKSFLAUVWHFB-WOJGMQOQSA-N
XLogP2.63
TPSA140.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 52.63
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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Related Compounds

(E)-3-[[(1S,2S,4S)-2-cyano-4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176698
(E)-3-[[(1S,2S,4S)-2-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176715
(E)-3-[[4-(2-azaspiro[3.3]heptan-2-yl)-2-cyanocyclohexyl]amino]-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide
CID 137176717
(E)-3-[[(1S,2S,4R)-4-(3,3-dimethylazetidin-1-yl)-2-methylcyclohexyl]amino]-2-[N'-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]carbamimidoyl]prop-2-enamide
CID 137176727
(E)-3-[(2-cyanocyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176738
(E)-3-[[(1S,2S,4R)-2-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176765
(E)-3-[[(1S,2S,4S)-2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176802
(E)-3-[[(1S,4R)-2-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176833
(E)-3-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176896
(E)-2-[N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide
CID 137208731
(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137208747
4-(cyclohexylamino)-N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137281911

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176822) is (E)-3-[[2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide is CC1(C)CN(C2CCC(N/C=C(C(N)=O)\C(N)=N\c3ccc(C(O)C(F)(F)F)cc3)C(C#N)C2)C1.
What is the InChIKey of (E)-3-[[2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is AOVKSFLAUVWHFB-WOJGMQOQSA-N. The full InChI is InChI=1S/C24H31F3N6O2/c1-23(2)12-33(13-23)17-7-8-19(15(9-17)10-28)31-11-18(22(30)35)21(29)32-16-5-3-14(4-6-16)20(34)24(25,26)27/h3-6,11,15,17,19-20,31,34H,7-9,12-13H2,1-2H3,(H2,29,32)(H2,30,35)/b18-11+.
What are the key properties of (E)-3-[[2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[[2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 492.55 g/mol, XLogP of 2.63, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).