6-fluoro-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-methoxy-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine

C25H26F2N6O2 — CID 170642382

About 6-fluoro-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-methoxy-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine

6-fluoro-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-methoxy-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 170642382) has the molecular formula C25H26F2N6O2 and a molecular weight of 480.52 g/mol. Its IUPAC name is 6-fluoro-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-methoxy-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

• Compound Name: 6-fluoro-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-methoxy-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
• PubChem CID: 170642382
• Molecular Formula: C25H26F2N6O2
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.21
• IUPAC Name: 6-fluoro-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-methoxy-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
• SMILES: COc1nc(N[C@H]2CCN(C3(C)COC3)C[C@H]2F)nn2cc(F)c(-c3ccc4ncccc4c3)c12
• InChI: InChI=1S/C25H26F2N6O2/c1-25(13-35-14-25)32-9-7-20(17(26)11-32)29-24-30-23(34-2)22-21(18(27)12-33(22)31-24)16-5-6-19-15(10-16)4-3-8-28-19/h3-6,8,10,12,17,20H,7,9,11,13-14H2,1-2H3,(H,29,31)/t17-,20+/m1/s1
• InChIKey: VLDFWIORHJFRJY-XLIONFOSSA-N
• XLogP: 3.71
• TPSA: 76.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-methoxy-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine?

The IUPAC name of 6-fluoro-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-methoxy-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 170642382) is 6-fluoro-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-methoxy-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine.

What is the SMILES notation for 6-fluoro-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-methoxy-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine?

The canonical SMILES for 6-fluoro-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-methoxy-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine is COc1nc(N[C@H]2CCN(C3(C)COC3)C[C@H]2F)nn2cc(F)c(-c3ccc4ncccc4c3)c12.

What is the InChIKey of 6-fluoro-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-methoxy-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine?

The InChIKey is VLDFWIORHJFRJY-XLIONFOSSA-N. The full InChI is InChI=1S/C25H26F2N6O2/c1-25(13-35-14-25)32-9-7-20(17(26)11-32)29-24-30-23(34-2)22-21(18(27)12-33(22)31-24)16-5-6-19-15(10-16)4-3-8-28-19/h3-6,8,10,12,17,20H,7,9,11,13-14H2,1-2H3,(H,29,31)/t17-,20+/m1/s1.

What are the key properties of 6-fluoro-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-methoxy-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine?

6-fluoro-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-methoxy-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 480.52 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-methoxy-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 170642382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).