10-fluoro-3-methyl-8-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene

C23H19F4N7 — CID 166547770

IUPAC10-fluoro-3-methyl-8-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
SMILESCc1nnc2nc(N3CCCc4c(C#CC(C)(C)C(F)(F)F)cncc43)c3c(F)cncc3n12
InChIInChI=1S/C23H19F4N7/c1-13-31-32-21-30-20(19-16(24)10-29-12-18(19)34(13)21)33-8-4-5-15-14(9-28-11-17(15)33)6-7-22(2,3)23(25,26)27/h9-12H,4-5,8H2,1-3H3
InChIKeyVBQBQKJZLXYRLT-UHFFFAOYSA-N
MW469.45 g/mol
LogP4.54
Rot. Bonds1

About 10-fluoro-3-methyl-8-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene

10-fluoro-3-methyl-8-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene (PubChem CID 166547770) has the molecular formula C23H19F4N7 and a molecular weight of 469.45 g/mol. Its IUPAC name is 10-fluoro-3-methyl-8-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene.

Molecular Properties

Compound Name10-fluoro-3-methyl-8-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
PubChem CID166547770
Molecular FormulaC23H19F4N7
Molecular Weight469.45 g/mol
Exact Mass469.16
IUPAC Name10-fluoro-3-methyl-8-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
SMILESCc1nnc2nc(N3CCCc4c(C#CC(C)(C)C(F)(F)F)cncc43)c3c(F)cncc3n12
InChIInChI=1S/C23H19F4N7/c1-13-31-32-21-30-20(19-16(24)10-29-12-18(19)34(13)21)33-8-4-5-15-14(9-28-11-17(15)33)6-7-22(2,3)23(25,26)27/h9-12H,4-5,8H2,1-3H3
InChIKeyVBQBQKJZLXYRLT-UHFFFAOYSA-N
XLogP4.54
TPSA72.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 10-fluoro-3-methyl-8-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-fluoro-3-methyl-8-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The IUPAC name of 10-fluoro-3-methyl-8-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene (CID 166547770) is 10-fluoro-3-methyl-8-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene.
What is the SMILES notation for 10-fluoro-3-methyl-8-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The canonical SMILES for 10-fluoro-3-methyl-8-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene is Cc1nnc2nc(N3CCCc4c(C#CC(C)(C)C(F)(F)F)cncc43)c3c(F)cncc3n12.
What is the InChIKey of 10-fluoro-3-methyl-8-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The InChIKey is VBQBQKJZLXYRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N7/c1-13-31-32-21-30-20(19-16(24)10-29-12-18(19)34(13)21)33-8-4-5-15-14(9-28-11-17(15)33)6-7-22(2,3)23(25,26)27/h9-12H,4-5,8H2,1-3H3.
What are the key properties of 10-fluoro-3-methyl-8-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
10-fluoro-3-methyl-8-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene has a molecular weight of 469.45 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-fluoro-3-methyl-8-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene is sourced from PubChem (CID 166547770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).