N-ethyl-5-fluoro-2-[[5-[7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide

C27H35F2N7O3 — CID 169225538

About N-ethyl-5-fluoro-2-[[5-[7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide

N-ethyl-5-fluoro-2-[[5-[7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide (PubChem CID 169225538) has the molecular formula C27H35F2N7O3 and a molecular weight of 543.62 g/mol. Its IUPAC name is N-ethyl-5-fluoro-2-[[5-[7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-ethyl-5-fluoro-2-[[5-[7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide
• PubChem CID: 169225538
• Molecular Formula: C27H35F2N7O3
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.28
• IUPAC Name: N-ethyl-5-fluoro-2-[[5-[7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide
• SMILES: CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CCN(C(=O)[C@@H]3C[C@@H](F)CN3)CC2)C1)C(C)C
• InChI: InChI=1S/C27H35F2N7O3/c1-4-36(17(2)3)25(37)20-11-18(28)5-6-22(20)39-24-23(31-16-32-33-24)35-14-27(15-35)7-9-34(10-8-27)26(38)21-12-19(29)13-30-21/h5-6,11,16-17,19,21,30H,4,7-10,12-15H2,1-3H3/t19-,21+/m1/s1
• InChIKey: PNXOMONCJQZVEB-CTNGQTDRSA-N
• XLogP: 2.80
• TPSA: 103.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-fluoro-2-[[5-[7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide?

The IUPAC name of N-ethyl-5-fluoro-2-[[5-[7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide (CID 169225538) is N-ethyl-5-fluoro-2-[[5-[7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide.

What is the SMILES notation for N-ethyl-5-fluoro-2-[[5-[7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide?

The canonical SMILES for N-ethyl-5-fluoro-2-[[5-[7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide is CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CCN(C(=O)[C@@H]3C[C@@H](F)CN3)CC2)C1)C(C)C.

What is the InChIKey of N-ethyl-5-fluoro-2-[[5-[7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide?

The InChIKey is PNXOMONCJQZVEB-CTNGQTDRSA-N. The full InChI is InChI=1S/C27H35F2N7O3/c1-4-36(17(2)3)25(37)20-11-18(28)5-6-22(20)39-24-23(31-16-32-33-24)35-14-27(15-35)7-9-34(10-8-27)26(38)21-12-19(29)13-30-21/h5-6,11,16-17,19,21,30H,4,7-10,12-15H2,1-3H3/t19-,21+/m1/s1.

What are the key properties of N-ethyl-5-fluoro-2-[[5-[7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide?

N-ethyl-5-fluoro-2-[[5-[7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide has a molecular weight of 543.62 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-5-fluoro-2-[[5-[7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide is sourced from PubChem (CID 169225538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).