2-[6-(difluoromethyl)-5-methylsulfonyl-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine;2-(5-methylsulfonyl-6-propan-2-yloxy-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[6-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazin-2-yl]propan-2-one

C103H89F2N25O9S3 — CID 159897182

About 2-[6-(difluoromethyl)-5-methylsulfonyl-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine;2-(5-methylsulfonyl-6-propan-2-yloxy-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[6-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazin-2-yl]propan-2-one

2-[6-(difluoromethyl)-5-methylsulfonyl-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine;2-(5-methylsulfonyl-6-propan-2-yloxy-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[6-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazin-2-yl]propan-2-one (PubChem CID 159897182) has the molecular formula C103H89F2N25O9S3 and a molecular weight of 1955.21 g/mol. Its IUPAC name is 2-[6-(difluoromethyl)-5-methylsulfonyl-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine;2-(5-methylsulfonyl-6-propan-2-yloxy-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[6-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazin-2-yl]propan-2-one.

Molecular Properties

• Compound Name: 2-[6-(difluoromethyl)-5-methylsulfonyl-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine;2-(5-methylsulfonyl-6-propan-2-yloxy-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[6-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazin-2-yl]propan-2-one
• PubChem CID: 159897182
• Molecular Formula: C103H89F2N25O9S3
• Molecular Weight: 1955.21 g/mol
• Exact Mass: 1953.64
• IUPAC Name: 2-[6-(difluoromethyl)-5-methylsulfonyl-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine;2-(5-methylsulfonyl-6-propan-2-yloxy-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[6-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazin-2-yl]propan-2-one
• SMILES: CC(=O)Cc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)n1.CC(C)Oc1ncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cc1S(C)(=O)=O.COc1ncc(-c2nc(N3Cc4cccnc4C3)c3c(-c4ccccc4)ccn3n2)cc1S(C)(=O)=O.CS(=O)(=O)c1cc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cnc1C(F)F
• InChI: InChI=1S/C27H26N6O3S.C26H22N6O3S.C25H20F2N6O2S.C25H21N7O/c1-18(2)36-27-23(37(3,34)35)15-20(16-30-27)25-31-26(29-17-21-11-7-8-13-28-21)24-22(12-14-33(24)32-25)19-9-5-4-6-10-19;1-35-26-22(36(2,33)34)13-19(14-28-26)24-29-25(31-15-18-9-6-11-27-21(18)16-31)23-20(10-12-32(23)30-24)17-7-4-3-5-8-17;1-36(34,35)20-13-17(14-29-21(20)23(26)27)24-31-25(30-15-18-9-5-6-11-28-18)22-19(10-12-33(22)32-24)16-7-3-2-4-8-16;1-17(33)13-20-14-26-16-22(29-20)24-30-25(28-15-19-9-5-6-11-27-19)23-21(10-12-32(23)31-24)18-7-3-2-4-8-18/h4-16,18H,17H2,1-3H3,(H,29,31,32);3-14H,15-16H2,1-2H3;2-14,23H,15H2,1H3,(H,30,31,32);2-12,14,16H,13,15H2,1H3,(H,28,30,31)
• InChIKey: NVMLVOPFWFJYGD-UHFFFAOYSA-N
• XLogP: 17.24
• TPSA: 414.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 34
• Rotatable Bonds: 27
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1955.21
LogP ≤ 5	17.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of 2-[6-(difluoromethyl)-5-methylsulfonyl-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine;2-(5-methylsulfonyl-6-propan-2-yloxy-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[6-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazin-2-yl]propan-2-one?

The IUPAC name of 2-[6-(difluoromethyl)-5-methylsulfonyl-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine;2-(5-methylsulfonyl-6-propan-2-yloxy-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[6-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazin-2-yl]propan-2-one (CID 159897182) is 2-[6-(difluoromethyl)-5-methylsulfonyl-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine;2-(5-methylsulfonyl-6-propan-2-yloxy-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[6-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazin-2-yl]propan-2-one.

What is the SMILES notation for 2-[6-(difluoromethyl)-5-methylsulfonyl-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine;2-(5-methylsulfonyl-6-propan-2-yloxy-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[6-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazin-2-yl]propan-2-one?

The canonical SMILES for 2-[6-(difluoromethyl)-5-methylsulfonyl-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine;2-(5-methylsulfonyl-6-propan-2-yloxy-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[6-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazin-2-yl]propan-2-one is CC(=O)Cc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)n1.CC(C)Oc1ncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cc1S(C)(=O)=O.COc1ncc(-c2nc(N3Cc4cccnc4C3)c3c(-c4ccccc4)ccn3n2)cc1S(C)(=O)=O.CS(=O)(=O)c1cc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cnc1C(F)F.

What is the InChIKey of 2-[6-(difluoromethyl)-5-methylsulfonyl-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine;2-(5-methylsulfonyl-6-propan-2-yloxy-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[6-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazin-2-yl]propan-2-one?

The InChIKey is NVMLVOPFWFJYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3S.C26H22N6O3S.C25H20F2N6O2S.C25H21N7O/c1-18(2)36-27-23(37(3,34)35)15-20(16-30-27)25-31-26(29-17-21-11-7-8-13-28-21)24-22(12-14-33(24)32-25)19-9-5-4-6-10-19;1-35-26-22(36(2,33)34)13-19(14-28-26)24-29-25(31-15-18-9-6-11-27-21(18)16-31)23-20(10-12-32(23)30-24)17-7-4-3-5-8-17;1-36(34,35)20-13-17(14-29-21(20)23(26)27)24-31-25(30-15-18-9-5-6-11-28-18)22-19(10-12-33(22)32-24)16-7-3-2-4-8-16;1-17(33)13-20-14-26-16-22(29-20)24-30-25(28-15-19-9-5-6-11-27-19)23-21(10-12-32(23)31-24)18-7-3-2-4-8-18/h4-16,18H,17H2,1-3H3,(H,29,31,32);3-14H,15-16H2,1-2H3;2-14,23H,15H2,1H3,(H,30,31,32);2-12,14,16H,13,15H2,1H3,(H,28,30,31).

What are the key properties of 2-[6-(difluoromethyl)-5-methylsulfonyl-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine;2-(5-methylsulfonyl-6-propan-2-yloxy-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[6-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazin-2-yl]propan-2-one?

2-[6-(difluoromethyl)-5-methylsulfonyl-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine;2-(5-methylsulfonyl-6-propan-2-yloxy-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[6-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazin-2-yl]propan-2-one has a molecular weight of 1955.21 g/mol, XLogP of 17.24, 27 rotatable bonds, 3 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(difluoromethyl)-5-methylsulfonyl-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine;2-(5-methylsulfonyl-6-propan-2-yloxy-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[6-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazin-2-yl]propan-2-one is sourced from PubChem (CID 159897182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).