1-[8-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-3-methyl-2,4,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]pent-4-en-1-one;ethane

C24H30F3N7O — CID 166476226

IUPAC1-[8-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-3-methyl-2,4,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]pent-4-en-1-one;ethane
SMILESC=CCCC(=O)N1CCc2c(c(NCc3cc(N)cc(C(F)(F)F)c3)nc3nnc(C)n23)C1.CC
InChIInChI=1S/C22H24F3N7O.C2H6/c1-3-4-5-19(33)31-7-6-18-17(12-31)20(28-21-30-29-13(2)32(18)21)27-11-14-8-15(22(23,24)25)10-16(26)9-14;1-2/h3,8-10H,1,4-7,11-12,26H2,2H3,(H,27,28,30);1-2H3
InChIKeyQSPANZIEKWGPMT-UHFFFAOYSA-N
MW489.55 g/mol
LogP4.52
Rot. Bonds6

About 1-[8-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-3-methyl-2,4,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]pent-4-en-1-one;ethane

1-[8-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-3-methyl-2,4,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]pent-4-en-1-one;ethane (PubChem CID 166476226) has the molecular formula C24H30F3N7O and a molecular weight of 489.55 g/mol. Its IUPAC name is 1-[8-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-3-methyl-2,4,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]pent-4-en-1-one;ethane.

Molecular Properties

Compound Name1-[8-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-3-methyl-2,4,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]pent-4-en-1-one;ethane
PubChem CID166476226
Molecular FormulaC24H30F3N7O
Molecular Weight489.55 g/mol
Exact Mass489.25
IUPAC Name1-[8-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-3-methyl-2,4,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]pent-4-en-1-one;ethane
SMILESC=CCCC(=O)N1CCc2c(c(NCc3cc(N)cc(C(F)(F)F)c3)nc3nnc(C)n23)C1.CC
InChIInChI=1S/C22H24F3N7O.C2H6/c1-3-4-5-19(33)31-7-6-18-17(12-31)20(28-21-30-29-13(2)32(18)21)27-11-14-8-15(22(23,24)25)10-16(26)9-14;1-2/h3,8-10H,1,4-7,11-12,26H2,2H3,(H,27,28,30);1-2H3
InChIKeyQSPANZIEKWGPMT-UHFFFAOYSA-N
XLogP4.52
TPSA101.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[8-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-3-methyl-2,4,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]pent-4-en-1-one;ethane with MolForge

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Related Compounds

[8-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-3-propan-2-yl-2,4,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]-morpholin-4-ylmethanone
CID 166476332
[7-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-morpholin-4-ylmethanone
CID 166476672
[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-(methylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155688148
[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methoxycyclopropyl)methanone
CID 155687302
[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxolan-3-yl)methanone
CID 155687216
[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[1-(methoxymethyl)cyclobutyl]methanone
CID 155687142
N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-2-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 155687791
(E)-1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(methyliminomethyl)pent-2-en-1-one;2-methylpropane
CID 155686708
[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(3-methyloxetan-3-yl)methanone
CID 166476723
[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl)methanone
CID 155687849
[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(oxan-4-yl)methanone
CID 166476327
[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,7-dihydrooxazepin-5-yl)methanone
CID 155687475

Frequently Asked Questions

What is the IUPAC name of 1-[8-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-3-methyl-2,4,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]pent-4-en-1-one;ethane?
The IUPAC name of 1-[8-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-3-methyl-2,4,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]pent-4-en-1-one;ethane (CID 166476226) is 1-[8-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-3-methyl-2,4,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]pent-4-en-1-one;ethane.
What is the SMILES notation for 1-[8-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-3-methyl-2,4,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]pent-4-en-1-one;ethane?
The canonical SMILES for 1-[8-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-3-methyl-2,4,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]pent-4-en-1-one;ethane is C=CCCC(=O)N1CCc2c(c(NCc3cc(N)cc(C(F)(F)F)c3)nc3nnc(C)n23)C1.CC.
What is the InChIKey of 1-[8-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-3-methyl-2,4,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]pent-4-en-1-one;ethane?
The InChIKey is QSPANZIEKWGPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O.C2H6/c1-3-4-5-19(33)31-7-6-18-17(12-31)20(28-21-30-29-13(2)32(18)21)27-11-14-8-15(22(23,24)25)10-16(26)9-14;1-2/h3,8-10H,1,4-7,11-12,26H2,2H3,(H,27,28,30);1-2H3.
What are the key properties of 1-[8-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-3-methyl-2,4,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]pent-4-en-1-one;ethane?
1-[8-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-3-methyl-2,4,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]pent-4-en-1-one;ethane has a molecular weight of 489.55 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-3-methyl-2,4,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]pent-4-en-1-one;ethane is sourced from PubChem (CID 166476226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).