(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-(cyclopropylmethoxy)phenyl]propanoic acid;(2S)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-(cyclopropylmethoxy)phenyl]propanoic acid

C78H82Cl2F2N10O10 — CID 163725368

About (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-(cyclopropylmethoxy)phenyl]propanoic acid;(2S)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-(cyclopropylmethoxy)phenyl]propanoic acid

(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-(cyclopropylmethoxy)phenyl]propanoic acid;(2S)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-(cyclopropylmethoxy)phenyl]propanoic acid (PubChem CID 163725368) has the molecular formula C78H82Cl2F2N10O10 and a molecular weight of 1428.48 g/mol. Its IUPAC name is (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-(cyclopropylmethoxy)phenyl]propanoic acid;(2S)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-(cyclopropylmethoxy)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-(cyclopropylmethoxy)phenyl]propanoic acid;(2S)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-(cyclopropylmethoxy)phenyl]propanoic acid
• PubChem CID: 163725368
• Molecular Formula: C78H82Cl2F2N10O10
• Molecular Weight: 1428.48 g/mol
• Exact Mass: 1426.56
• IUPAC Name: (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-(cyclopropylmethoxy)phenyl]propanoic acid;(2S)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-(cyclopropylmethoxy)phenyl]propanoic acid
• SMILES: Cc1c(-c2c(-c3ccc(F)cc3)cn3ncnc(O[C@@H](Cc4ccccc4OCC4CC4)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl.Cc1c(-c2c(-c3ccc(F)cc3)cn3ncnc(O[C@H](Cc4ccccc4OCC4CC4)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl
• InChI: InChI=1S/2C39H41ClFN5O5/c2*1-25-30(13-14-33(36(25)40)49-20-19-45-17-15-44(2)16-18-45)35-31(27-9-11-29(41)12-10-27)22-46-37(35)38(42-24-43-46)51-34(39(47)48)21-28-5-3-4-6-32(28)50-23-26-7-8-26/h2*3-6,9-14,22,24,26,34H,7-8,15-21,23H2,1-2H3,(H,47,48)/t2*34-/m10/s1
• InChIKey: KVBUOSRARQQILD-UFONVIMJSA-N
• XLogP: 13.31
• TPSA: 203.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1428.48
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-(cyclopropylmethoxy)phenyl]propanoic acid;(2S)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-(cyclopropylmethoxy)phenyl]propanoic acid?

The IUPAC name of (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-(cyclopropylmethoxy)phenyl]propanoic acid;(2S)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-(cyclopropylmethoxy)phenyl]propanoic acid (CID 163725368) is (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-(cyclopropylmethoxy)phenyl]propanoic acid;(2S)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-(cyclopropylmethoxy)phenyl]propanoic acid.

What is the SMILES notation for (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-(cyclopropylmethoxy)phenyl]propanoic acid;(2S)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-(cyclopropylmethoxy)phenyl]propanoic acid?

The canonical SMILES for (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-(cyclopropylmethoxy)phenyl]propanoic acid;(2S)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-(cyclopropylmethoxy)phenyl]propanoic acid is Cc1c(-c2c(-c3ccc(F)cc3)cn3ncnc(O[C@@H](Cc4ccccc4OCC4CC4)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl.Cc1c(-c2c(-c3ccc(F)cc3)cn3ncnc(O[C@H](Cc4ccccc4OCC4CC4)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl.

What is the InChIKey of (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-(cyclopropylmethoxy)phenyl]propanoic acid;(2S)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-(cyclopropylmethoxy)phenyl]propanoic acid?

The InChIKey is KVBUOSRARQQILD-UFONVIMJSA-N. The full InChI is InChI=1S/2C39H41ClFN5O5/c2*1-25-30(13-14-33(36(25)40)49-20-19-45-17-15-44(2)16-18-45)35-31(27-9-11-29(41)12-10-27)22-46-37(35)38(42-24-43-46)51-34(39(47)48)21-28-5-3-4-6-32(28)50-23-26-7-8-26/h2*3-6,9-14,22,24,26,34H,7-8,15-21,23H2,1-2H3,(H,47,48)/t2*34-/m10/s1.

What are the key properties of (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-(cyclopropylmethoxy)phenyl]propanoic acid;(2S)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-(cyclopropylmethoxy)phenyl]propanoic acid?

(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-(cyclopropylmethoxy)phenyl]propanoic acid;(2S)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-(cyclopropylmethoxy)phenyl]propanoic acid has a molecular weight of 1428.48 g/mol, XLogP of 13.31, 28 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-(cyclopropylmethoxy)phenyl]propanoic acid;(2S)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-(cyclopropylmethoxy)phenyl]propanoic acid is sourced from PubChem (CID 163725368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).