[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

C23H27F3N8O2 — CID 166476672

IUPAC[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
SMILESCC(C)c1nnc2nc(NCc3cc(N)cc(C(F)(F)F)c3)c3c(n12)CN(C(=O)N1CCOCC1)C3
InChIInChI=1S/C23H27F3N8O2/c1-13(2)20-30-31-21-29-19(28-10-14-7-15(23(24,25)26)9-16(27)8-14)17-11-33(12-18(17)34(20)21)22(35)32-3-5-36-6-4-32/h7-9,13H,3-6,10-12,27H2,1-2H3,(H,28,29,31)
InChIKeyDWBKFAHQEZAVJV-UHFFFAOYSA-N
MW504.52 g/mol
LogP3.23
Rot. Bonds4

About [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

[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 (PubChem CID 166476672) has the molecular formula C23H27F3N8O2 and a molecular weight of 504.52 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID166476672
Molecular FormulaC23H27F3N8O2
Molecular Weight504.52 g/mol
Exact Mass504.22
IUPAC Name[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
SMILESCC(C)c1nnc2nc(NCc3cc(N)cc(C(F)(F)F)c3)c3c(n12)CN(C(=O)N1CCOCC1)C3
InChIInChI=1S/C23H27F3N8O2/c1-13(2)20-30-31-21-29-19(28-10-14-7-15(23(24,25)26)9-16(27)8-14)17-11-33(12-18(17)34(20)21)22(35)32-3-5-36-6-4-32/h7-9,13H,3-6,10-12,27H2,1-2H3,(H,28,29,31)
InChIKeyDWBKFAHQEZAVJV-UHFFFAOYSA-N
XLogP3.23
TPSA113.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.52
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

5,7-dimethyl-N-[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 2489078
[2-Methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]urea
CID 71270848
2-Methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine
CID 121426321
N-[(3R)-1-[2,6-dimethyl-3-(3-morpholinophenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
CID 135217247
N-[4-fluoro-3-(7-morpholin-4-yl-[1,2,4]triazolo[1,5-b]pyridazin-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 168292632
N-[2-methyl-3-{[2-methyl-3-(trifluoromethyl)phenyl]methyl}-5-(4-morpholinyl)pyrazolo[1,5-a]pyrimidin-7-yl]acetamide
CID 71272066
2-[[8-Amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methylamino]ethanol
CID 121426318
2-methyl-6-morpholin-4-yl-3-N-[2-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3,8-diamine
CID 121426379
9-[[4-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylpyridin-3-yl)-7H-purin-8-one
CID 129140074
US11407737, Example 61
CID 162764699
US11407737, Example 52
CID 162764758
US11407737, Example 50
CID 162764799

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)c1nnc2nc(NCc3cc(N)cc(C(F)(F)F)c3)c3c(n12)CN(C(=O)N1CCOCC1)C3.
What is the InChIKey of [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?
The InChIKey is DWBKFAHQEZAVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N8O2/c1-13(2)20-30-31-21-29-19(28-10-14-7-15(23(24,25)26)9-16(27)8-14)17-11-33(12-18(17)34(20)21)22(35)32-3-5-36-6-4-32/h7-9,13H,3-6,10-12,27H2,1-2H3,(H,28,29,31).
What are the key properties of [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?
[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 has a molecular weight of 504.52 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 166476672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).