8-N-(5-fluoro-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C19H18F4N6O3 — CID 140824770

About 8-N-(5-fluoro-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

8-N-(5-fluoro-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 140824770) has the molecular formula C19H18F4N6O3 and a molecular weight of 454.38 g/mol. Its IUPAC name is 8-N-(5-fluoro-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

• Compound Name: 8-N-(5-fluoro-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
• PubChem CID: 140824770
• Molecular Formula: C19H18F4N6O3
• Molecular Weight: 454.38 g/mol
• Exact Mass: 454.14
• IUPAC Name: 8-N-(5-fluoro-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
• SMILES: O=C(N[C@H](CO)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccc(F)cn1)C1CCN2C1
• InChI: InChI=1S/C19H18F4N6O3/c20-10-1-4-15(24-7-10)27-18(32)29-11-5-6-28(8-11)13-3-2-12(25-16(13)29)17(31)26-14(9-30)19(21,22)23/h1-4,7,11,14,30H,5-6,8-9H2,(H,26,31)(H,24,27,32)/t11?,14-/m1/s1
• InChIKey: NBVASEKHLVRVJI-SBXXRYSUSA-N
• XLogP: 1.90
• TPSA: 110.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.38
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-N-(5-fluoro-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?

The IUPAC name of 8-N-(5-fluoro-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 140824770) is 8-N-(5-fluoro-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

What is the SMILES notation for 8-N-(5-fluoro-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?

The canonical SMILES for 8-N-(5-fluoro-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is O=C(N[C@H](CO)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccc(F)cn1)C1CCN2C1.

What is the InChIKey of 8-N-(5-fluoro-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?

The InChIKey is NBVASEKHLVRVJI-SBXXRYSUSA-N. The full InChI is InChI=1S/C19H18F4N6O3/c20-10-1-4-15(24-7-10)27-18(32)29-11-5-6-28(8-11)13-3-2-12(25-16(13)29)17(31)26-14(9-30)19(21,22)23/h1-4,7,11,14,30H,5-6,8-9H2,(H,26,31)(H,24,27,32)/t11?,14-/m1/s1.

What are the key properties of 8-N-(5-fluoro-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?

8-N-(5-fluoro-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 454.38 g/mol, XLogP of 1.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N-(5-fluoro-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 140824770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).