4-[4-[5-[2-[4-fluoro-2-[(1S)-1-(4-fluorophenyl)-1-[2-[4-(6-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]ethoxy]phenyl]propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine

C55H52F2N16O — CID 144831642

About 4-[4-[5-[2-[4-fluoro-2-[(1S)-1-(4-fluorophenyl)-1-[2-[4-(6-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]ethoxy]phenyl]propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine

4-[4-[5-[2-[4-fluoro-2-[(1S)-1-(4-fluorophenyl)-1-[2-[4-(6-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]ethoxy]phenyl]propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 144831642) has the molecular formula C55H52F2N16O and a molecular weight of 991.13 g/mol. Its IUPAC name is 4-[4-[5-[2-[4-fluoro-2-[(1S)-1-(4-fluorophenyl)-1-[2-[4-(6-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]ethoxy]phenyl]propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

• Compound Name: 4-[4-[5-[2-[4-fluoro-2-[(1S)-1-(4-fluorophenyl)-1-[2-[4-(6-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]ethoxy]phenyl]propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
• PubChem CID: 144831642
• Molecular Formula: C55H52F2N16O
• Molecular Weight: 991.13 g/mol
• Exact Mass: 990.45
• IUPAC Name: 4-[4-[5-[2-[4-fluoro-2-[(1S)-1-(4-fluorophenyl)-1-[2-[4-(6-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]ethoxy]phenyl]propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
• SMILES: Cn1cc(-c2cc3c(N4CCN(c5ncc(C(C)(C)c6ccc(F)cc6O[C@@](C)(c6ccc(F)cc6)c6cnc(N7CCN(c8ncnn9cc(-c%10ccccc%10)cc89)CC7)nc6)cn5)CC4)ncnn3c2)cn1
• InChI: InChI=1S/C55H52F2N16O/c1-54(2,42-28-58-52(59-29-42)70-20-16-69(17-21-70)51-48-25-39(34-73(48)66-36-63-51)40-27-64-67(4)32-40)46-15-14-45(57)26-49(46)74-55(3,41-10-12-44(56)13-11-41)43-30-60-53(61-31-43)71-22-18-68(19-23-71)50-47-24-38(33-72(47)65-35-62-50)37-8-6-5-7-9-37/h5-15,24-36H,16-23H2,1-4H3/t55-/m0/s1
• InChIKey: SXTIJKCOWFXDJH-GNFJTHHVSA-N
• XLogP: 8.02
• TPSA: 151.95 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.13
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[2-[4-fluoro-2-[(1S)-1-(4-fluorophenyl)-1-[2-[4-(6-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]ethoxy]phenyl]propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?

The IUPAC name of 4-[4-[5-[2-[4-fluoro-2-[(1S)-1-(4-fluorophenyl)-1-[2-[4-(6-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]ethoxy]phenyl]propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine (CID 144831642) is 4-[4-[5-[2-[4-fluoro-2-[(1S)-1-(4-fluorophenyl)-1-[2-[4-(6-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]ethoxy]phenyl]propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine.

What is the SMILES notation for 4-[4-[5-[2-[4-fluoro-2-[(1S)-1-(4-fluorophenyl)-1-[2-[4-(6-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]ethoxy]phenyl]propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?

The canonical SMILES for 4-[4-[5-[2-[4-fluoro-2-[(1S)-1-(4-fluorophenyl)-1-[2-[4-(6-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]ethoxy]phenyl]propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine is Cn1cc(-c2cc3c(N4CCN(c5ncc(C(C)(C)c6ccc(F)cc6O[C@@](C)(c6ccc(F)cc6)c6cnc(N7CCN(c8ncnn9cc(-c%10ccccc%10)cc89)CC7)nc6)cn5)CC4)ncnn3c2)cn1.

What is the InChIKey of 4-[4-[5-[2-[4-fluoro-2-[(1S)-1-(4-fluorophenyl)-1-[2-[4-(6-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]ethoxy]phenyl]propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?

The InChIKey is SXTIJKCOWFXDJH-GNFJTHHVSA-N. The full InChI is InChI=1S/C55H52F2N16O/c1-54(2,42-28-58-52(59-29-42)70-20-16-69(17-21-70)51-48-25-39(34-73(48)66-36-63-51)40-27-64-67(4)32-40)46-15-14-45(57)26-49(46)74-55(3,41-10-12-44(56)13-11-41)43-30-60-53(61-31-43)71-22-18-68(19-23-71)50-47-24-38(33-72(47)65-35-62-50)37-8-6-5-7-9-37/h5-15,24-36H,16-23H2,1-4H3/t55-/m0/s1.

What are the key properties of 4-[4-[5-[2-[4-fluoro-2-[(1S)-1-(4-fluorophenyl)-1-[2-[4-(6-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]ethoxy]phenyl]propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?

4-[4-[5-[2-[4-fluoro-2-[(1S)-1-(4-fluorophenyl)-1-[2-[4-(6-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]ethoxy]phenyl]propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 991.13 g/mol, XLogP of 8.02, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[2-[4-fluoro-2-[(1S)-1-(4-fluorophenyl)-1-[2-[4-(6-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]ethoxy]phenyl]propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 144831642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).