1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]pentane-2,4-dione;N-[(2,6-difluorophenyl)methyl]-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(N-[1-(4-fluorophenyl)ethyl]-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine)

C106H88F4N20O8S3 — CID 158919223

About 1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]pentane-2,4-dione;N-[(2,6-difluorophenyl)methyl]-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(N-[1-(4-fluorophenyl)ethyl]-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine)

1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]pentane-2,4-dione;N-[(2,6-difluorophenyl)methyl]-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(N-[1-(4-fluorophenyl)ethyl]-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine) (PubChem CID 158919223) has the molecular formula C106H88F4N20O8S3 and a molecular weight of 1942.19 g/mol. Its IUPAC name is 1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]pentane-2,4-dione;N-[(2,6-difluorophenyl)methyl]-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(N-[1-(4-fluorophenyl)ethyl]-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine).

Molecular Properties

• Compound Name: 1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]pentane-2,4-dione;N-[(2,6-difluorophenyl)methyl]-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(N-[1-(4-fluorophenyl)ethyl]-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine)
• PubChem CID: 158919223
• Molecular Formula: C106H88F4N20O8S3
• Molecular Weight: 1942.19 g/mol
• Exact Mass: 1940.62
• IUPAC Name: 1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]pentane-2,4-dione;N-[(2,6-difluorophenyl)methyl]-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(N-[1-(4-fluorophenyl)ethyl]-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine)
• SMILES: CC(=O)CC(=O)Cc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.CC(Nc1nc(-c2cncc(S(C)(=O)=O)c2)nn2ccc(-c3ccccc3)c12)c1ccc(F)cc1.CC(Nc1nc(-c2cncc(S(C)(=O)=O)c2)nn2ccc(-c3ccccc3)c12)c1ccc(F)cc1.CS(=O)(=O)c1cncc(-c2nc(NCc3c(F)cccc3F)c3c(-c4ccccc4)ccn3n2)c1
• InChI: InChI=1S/C29H25N5O2.2C26H22FN5O2S.C25H19F2N5O2S/c1-20(35)14-25(36)16-22-15-24(19-30-17-22)28-32-29(31-18-21-8-4-2-5-9-21)27-26(12-13-34(27)33-28)23-10-6-3-7-11-23;2*1-17(18-8-10-21(27)11-9-18)29-26-24-23(19-6-4-3-5-7-19)12-13-32(24)31-25(30-26)20-14-22(16-28-15-20)35(2,33)34;1-35(33,34)18-12-17(13-28-14-18)24-30-25(29-15-20-21(26)8-5-9-22(20)27)23-19(10-11-32(23)31-24)16-6-3-2-4-7-16/h2-13,15,17,19H,14,16,18H2,1H3,(H,31,32,33);2*3-17H,1-2H3,(H,29,30,31);2-14H,15H2,1H3,(H,29,30,31)
• InChIKey: JHPXLCWAXZPWGP-UHFFFAOYSA-N
• XLogP: 20.26
• TPSA: 357.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 27
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1942.19
LogP ≤ 5	20.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]pentane-2,4-dione;N-[(2,6-difluorophenyl)methyl]-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(N-[1-(4-fluorophenyl)ethyl]-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine)?

The IUPAC name of 1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]pentane-2,4-dione;N-[(2,6-difluorophenyl)methyl]-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(N-[1-(4-fluorophenyl)ethyl]-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine) (CID 158919223) is 1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]pentane-2,4-dione;N-[(2,6-difluorophenyl)methyl]-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(N-[1-(4-fluorophenyl)ethyl]-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine).

What is the SMILES notation for 1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]pentane-2,4-dione;N-[(2,6-difluorophenyl)methyl]-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(N-[1-(4-fluorophenyl)ethyl]-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine)?

The canonical SMILES for 1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]pentane-2,4-dione;N-[(2,6-difluorophenyl)methyl]-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(N-[1-(4-fluorophenyl)ethyl]-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine) is CC(=O)CC(=O)Cc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.CC(Nc1nc(-c2cncc(S(C)(=O)=O)c2)nn2ccc(-c3ccccc3)c12)c1ccc(F)cc1.CC(Nc1nc(-c2cncc(S(C)(=O)=O)c2)nn2ccc(-c3ccccc3)c12)c1ccc(F)cc1.CS(=O)(=O)c1cncc(-c2nc(NCc3c(F)cccc3F)c3c(-c4ccccc4)ccn3n2)c1.

What is the InChIKey of 1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]pentane-2,4-dione;N-[(2,6-difluorophenyl)methyl]-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(N-[1-(4-fluorophenyl)ethyl]-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine)?

The InChIKey is JHPXLCWAXZPWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O2.2C26H22FN5O2S.C25H19F2N5O2S/c1-20(35)14-25(36)16-22-15-24(19-30-17-22)28-32-29(31-18-21-8-4-2-5-9-21)27-26(12-13-34(27)33-28)23-10-6-3-7-11-23;2*1-17(18-8-10-21(27)11-9-18)29-26-24-23(19-6-4-3-5-7-19)12-13-32(24)31-25(30-26)20-14-22(16-28-15-20)35(2,33)34;1-35(33,34)18-12-17(13-28-14-18)24-30-25(29-15-20-21(26)8-5-9-22(20)27)23-19(10-11-32(23)31-24)16-6-3-2-4-7-16/h2-13,15,17,19H,14,16,18H2,1H3,(H,31,32,33);2*3-17H,1-2H3,(H,29,30,31);2-14H,15H2,1H3,(H,29,30,31).

What are the key properties of 1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]pentane-2,4-dione;N-[(2,6-difluorophenyl)methyl]-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(N-[1-(4-fluorophenyl)ethyl]-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine)?

1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]pentane-2,4-dione;N-[(2,6-difluorophenyl)methyl]-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(N-[1-(4-fluorophenyl)ethyl]-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine) has a molecular weight of 1942.19 g/mol, XLogP of 20.26, 27 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]pentane-2,4-dione;N-[(2,6-difluorophenyl)methyl]-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(N-[1-(4-fluorophenyl)ethyl]-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine) is sourced from PubChem (CID 158919223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).