(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

C25H30F3N5O2 — CID 137176717

IUPAC(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
SMILESN#CC1CC(N2CC3(CCC3)C2)CCC1N/C=C(C=O)\C(N)=N\c1ccc(C(O)C(F)(F)F)cc1
InChIInChI=1S/C25H30F3N5O2/c26-25(27,28)22(35)16-2-4-19(5-3-16)32-23(30)18(13-34)12-31-21-7-6-20(10-17(21)11-29)33-14-24(15-33)8-1-9-24/h2-5,12-13,17,20-22,31,35H,1,6-10,14-15H2,(H2,30,32)/b18-12-
InChIKeyMOYGRGKEGQFHFU-PDGQHHTCSA-N
MW489.54 g/mol
LogP3.49
Rot. Bonds7

About (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

(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 (PubChem CID 137176717) has the molecular formula C25H30F3N5O2 and a molecular weight of 489.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137176717
Molecular FormulaC25H30F3N5O2
Molecular Weight489.54 g/mol
Exact Mass489.24
IUPAC Name(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
SMILESN#CC1CC(N2CC3(CCC3)C2)CCC1N/C=C(C=O)\C(N)=N\c1ccc(C(O)C(F)(F)F)cc1
InChIInChI=1S/C25H30F3N5O2/c26-25(27,28)22(35)16-2-4-19(5-3-16)32-23(30)18(13-34)12-31-21-7-6-20(10-17(21)11-29)33-14-24(15-33)8-1-9-24/h2-5,12-13,17,20-22,31,35H,1,6-10,14-15H2,(H2,30,32)/b18-12-
InChIKeyMOYGRGKEGQFHFU-PDGQHHTCSA-N
XLogP3.49
TPSA114.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#CC1CC(N2CC3(CCC3)C2)CCC1N/C=C(C=O)\C(N)=N\c1ccc(C(O)C(F)(F)F)cc1.
What is the InChIKey of (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?
The InChIKey is MOYGRGKEGQFHFU-PDGQHHTCSA-N. The full InChI is InChI=1S/C25H30F3N5O2/c26-25(27,28)22(35)16-2-4-19(5-3-16)32-23(30)18(13-34)12-31-21-7-6-20(10-17(21)11-29)33-14-24(15-33)8-1-9-24/h2-5,12-13,17,20-22,31,35H,1,6-10,14-15H2,(H2,30,32)/b18-12-.
What are the key properties of (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?
(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 has a molecular weight of 489.54 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137176717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).