1-[(3R,4S)-3-fluoro-4-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone

C22H22F4N8O2 — CID 170643058

About 1-[(3R,4S)-3-fluoro-4-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone

1-[(3R,4S)-3-fluoro-4-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone (PubChem CID 170643058) has the molecular formula C22H22F4N8O2 and a molecular weight of 506.46 g/mol. Its IUPAC name is 1-[(3R,4S)-3-fluoro-4-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3R,4S)-3-fluoro-4-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone
• PubChem CID: 170643058
• Molecular Formula: C22H22F4N8O2
• Molecular Weight: 506.46 g/mol
• Exact Mass: 506.18
• IUPAC Name: 1-[(3R,4S)-3-fluoro-4-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone
• SMILES: COc1nc(N[C@H]2CCN(C(C)=O)C[C@H]2F)nn2ccc(-c3ccc4nnn(CC(F)(F)F)c4c3)c12
• InChI: InChI=1S/C22H22F4N8O2/c1-12(35)32-7-6-16(15(23)10-32)27-21-28-20(36-2)19-14(5-8-33(19)30-21)13-3-4-17-18(9-13)34(31-29-17)11-22(24,25)26/h3-5,8-9,15-16H,6-7,10-11H2,1-2H3,(H,27,30)/t15-,16+/m1/s1
• InChIKey: BDWYHJSRXNCEJT-CVEARBPZSA-N
• XLogP: 3.08
• TPSA: 102.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.46
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-fluoro-4-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone?

The IUPAC name of 1-[(3R,4S)-3-fluoro-4-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone (CID 170643058) is 1-[(3R,4S)-3-fluoro-4-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[(3R,4S)-3-fluoro-4-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[(3R,4S)-3-fluoro-4-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone is COc1nc(N[C@H]2CCN(C(C)=O)C[C@H]2F)nn2ccc(-c3ccc4nnn(CC(F)(F)F)c4c3)c12.

What is the InChIKey of 1-[(3R,4S)-3-fluoro-4-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone?

The InChIKey is BDWYHJSRXNCEJT-CVEARBPZSA-N. The full InChI is InChI=1S/C22H22F4N8O2/c1-12(35)32-7-6-16(15(23)10-32)27-21-28-20(36-2)19-14(5-8-33(19)30-21)13-3-4-17-18(9-13)34(31-29-17)11-22(24,25)26/h3-5,8-9,15-16H,6-7,10-11H2,1-2H3,(H,27,30)/t15-,16+/m1/s1.

What are the key properties of 1-[(3R,4S)-3-fluoro-4-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone?

1-[(3R,4S)-3-fluoro-4-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 506.46 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4S)-3-fluoro-4-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 170643058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).