6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-4-methoxy-5-[3-[(2S)-1,1,1-trifluoropropan-2-yl]benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

C22H23F5N8O — CID 176803778

About 6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-4-methoxy-5-[3-[(2S)-1,1,1-trifluoropropan-2-yl]benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-4-methoxy-5-[3-[(2S)-1,1,1-trifluoropropan-2-yl]benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 176803778) has the molecular formula C22H23F5N8O and a molecular weight of 510.47 g/mol. Its IUPAC name is 6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-4-methoxy-5-[3-[(2S)-1,1,1-trifluoropropan-2-yl]benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

• Compound Name: 6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-4-methoxy-5-[3-[(2S)-1,1,1-trifluoropropan-2-yl]benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
• PubChem CID: 176803778
• Molecular Formula: C22H23F5N8O
• Molecular Weight: 510.47 g/mol
• Exact Mass: 510.19
• IUPAC Name: 6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-4-methoxy-5-[3-[(2S)-1,1,1-trifluoropropan-2-yl]benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
• SMILES: COc1nc(N)nn2cc([C@H]3CCN(C)CC3(F)F)c(-c3ccc4nnn([C@@H](C)C(F)(F)F)c4c3)c12
• InChI: InChI=1S/C22H23F5N8O/c1-11(22(25,26)27)35-16-8-12(4-5-15(16)30-32-35)17-13(14-6-7-33(2)10-21(14,23)24)9-34-18(17)19(36-3)29-20(28)31-34/h4-5,8-9,11,14H,6-7,10H2,1-3H3,(H2,28,31)/t11-,14+/m0/s1
• InChIKey: NZCCRTZEAAOESF-SMDDNHRTSA-N
• XLogP: 3.91
• TPSA: 99.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.47
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-4-methoxy-5-[3-[(2S)-1,1,1-trifluoropropan-2-yl]benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The IUPAC name of 6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-4-methoxy-5-[3-[(2S)-1,1,1-trifluoropropan-2-yl]benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 176803778) is 6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-4-methoxy-5-[3-[(2S)-1,1,1-trifluoropropan-2-yl]benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

What is the SMILES notation for 6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-4-methoxy-5-[3-[(2S)-1,1,1-trifluoropropan-2-yl]benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The canonical SMILES for 6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-4-methoxy-5-[3-[(2S)-1,1,1-trifluoropropan-2-yl]benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is COc1nc(N)nn2cc([C@H]3CCN(C)CC3(F)F)c(-c3ccc4nnn([C@@H](C)C(F)(F)F)c4c3)c12.

What is the InChIKey of 6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-4-methoxy-5-[3-[(2S)-1,1,1-trifluoropropan-2-yl]benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The InChIKey is NZCCRTZEAAOESF-SMDDNHRTSA-N. The full InChI is InChI=1S/C22H23F5N8O/c1-11(22(25,26)27)35-16-8-12(4-5-15(16)30-32-35)17-13(14-6-7-33(2)10-21(14,23)24)9-34-18(17)19(36-3)29-20(28)31-34/h4-5,8-9,11,14H,6-7,10H2,1-3H3,(H2,28,31)/t11-,14+/m0/s1.

What are the key properties of 6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-4-methoxy-5-[3-[(2S)-1,1,1-trifluoropropan-2-yl]benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-4-methoxy-5-[3-[(2S)-1,1,1-trifluoropropan-2-yl]benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 510.47 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-4-methoxy-5-[3-[(2S)-1,1,1-trifluoropropan-2-yl]benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 176803778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).