[7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(3-fluoro-1-bicyclo[1.1.1]pentanyl)methanone

C23H23F4N7O — CID 166476255

IUPAC[7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(3-fluoro-1-bicyclo[1.1.1]pentanyl)methanone
SMILESCc1nnc2nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c3c(n12)CN(C(=O)C12CC(F)(C1)C2)C3
InChIInChI=1S/C23H23F4N7O/c1-11(13-3-14(23(25,26)27)5-15(28)4-13)29-18-16-6-33(19(35)21-8-22(24,9-21)10-21)7-17(16)34-12(2)31-32-20(34)30-18/h3-5,11H,6-10,28H2,1-2H3,(H,29,30,32)/t11-,21?,22?/m1/s1
InChIKeyFRGUUWQYSNREGS-VHSYZXMLSA-N
MW489.48 g/mol
LogP3.94
Rot. Bonds4

About [7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(3-fluoro-1-bicyclo[1.1.1]pentanyl)methanone

[7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(3-fluoro-1-bicyclo[1.1.1]pentanyl)methanone (PubChem CID 166476255) has the molecular formula C23H23F4N7O and a molecular weight of 489.48 g/mol. Its IUPAC name is [7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(3-fluoro-1-bicyclo[1.1.1]pentanyl)methanone.

Molecular Properties

Compound Name[7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(3-fluoro-1-bicyclo[1.1.1]pentanyl)methanone
PubChem CID166476255
Molecular FormulaC23H23F4N7O
Molecular Weight489.48 g/mol
Exact Mass489.19
IUPAC Name[7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(3-fluoro-1-bicyclo[1.1.1]pentanyl)methanone
SMILESCc1nnc2nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c3c(n12)CN(C(=O)C12CC(F)(C1)C2)C3
InChIInChI=1S/C23H23F4N7O/c1-11(13-3-14(23(25,26)27)5-15(28)4-13)29-18-16-6-33(19(35)21-8-22(24,9-21)10-21)7-17(16)34-12(2)31-32-20(34)30-18/h3-5,11H,6-10,28H2,1-2H3,(H,29,30,32)/t11-,21?,22?/m1/s1
InChIKeyFRGUUWQYSNREGS-VHSYZXMLSA-N
XLogP3.94
TPSA101.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(3-fluoro-1-bicyclo[1.1.1]pentanyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(3-fluoro-1-bicyclo[1.1.1]pentanyl)methanone?
The IUPAC name of [7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(3-fluoro-1-bicyclo[1.1.1]pentanyl)methanone (CID 166476255) is [7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(3-fluoro-1-bicyclo[1.1.1]pentanyl)methanone.
What is the SMILES notation for [7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(3-fluoro-1-bicyclo[1.1.1]pentanyl)methanone?
The canonical SMILES for [7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(3-fluoro-1-bicyclo[1.1.1]pentanyl)methanone is Cc1nnc2nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c3c(n12)CN(C(=O)C12CC(F)(C1)C2)C3.
What is the InChIKey of [7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(3-fluoro-1-bicyclo[1.1.1]pentanyl)methanone?
The InChIKey is FRGUUWQYSNREGS-VHSYZXMLSA-N. The full InChI is InChI=1S/C23H23F4N7O/c1-11(13-3-14(23(25,26)27)5-15(28)4-13)29-18-16-6-33(19(35)21-8-22(24,9-21)10-21)7-17(16)34-12(2)31-32-20(34)30-18/h3-5,11H,6-10,28H2,1-2H3,(H,29,30,32)/t11-,21?,22?/m1/s1.
What are the key properties of [7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(3-fluoro-1-bicyclo[1.1.1]pentanyl)methanone?
[7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(3-fluoro-1-bicyclo[1.1.1]pentanyl)methanone has a molecular weight of 489.48 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(3-fluoro-1-bicyclo[1.1.1]pentanyl)methanone is sourced from PubChem (CID 166476255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).