2-(4-fluorophenyl)-N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]acetamide;5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;5-[6-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;tris(sulfur dioxide)

C76H88F10N24O10S3 — CID 157113099

About 2-(4-fluorophenyl)-N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]acetamide;5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;5-[6-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;tris(sulfur dioxide)

2-(4-fluorophenyl)-N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]acetamide;5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;5-[6-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;tris(sulfur dioxide) (PubChem CID 157113099) has the molecular formula C76H88F10N24O10S3 and a molecular weight of 1783.88 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]acetamide;5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;5-[6-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;tris(sulfur dioxide).

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]acetamide;5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;5-[6-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;tris(sulfur dioxide)
• PubChem CID: 157113099
• Molecular Formula: C76H88F10N24O10S3
• Molecular Weight: 1783.88 g/mol
• Exact Mass: 1782.61
• IUPAC Name: 2-(4-fluorophenyl)-N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]acetamide;5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;5-[6-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;tris(sulfur dioxide)
• SMILES: CN1CCN(Cc2cc3c(N4CC5CCC(C4)O5)nc(-c4cnc(N)cc4C(F)(F)F)nn3c2)CC1.CN1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(N)cc4C(F)(F)F)nn3c2)CC1.CN1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(NC(=O)Cc5ccc(F)cc5)cc4C(F)(F)F)nn3c2)CC1.O=S=O.O=S=O.O=S=O
• InChI: InChI=1S/C30H32F4N8O2.C24H29F3N8O.C22H27F3N8O.3O2S/c1-39-6-8-40(9-7-39)18-21-14-25-29(41-10-12-44-13-11-41)37-28(38-42(25)19-21)23-17-35-26(16-24(23)30(32,33)34)36-27(43)15-20-2-4-22(31)5-3-20;1-32-4-6-33(7-5-32)11-15-8-20-23(34-13-16-2-3-17(14-34)36-16)30-22(31-35(20)12-15)18-10-29-21(28)9-19(18)24(25,26)27;1-30-2-4-31(5-3-30)13-15-10-18-21(32-6-8-34-9-7-32)28-20(29-33(18)14-15)16-12-27-19(26)11-17(16)22(23,24)25;3*1-3-2/h2-5,14,16-17,19H,6-13,15,18H2,1H3,(H,35,36,43);8-10,12,16-17H,2-7,11,13-14H2,1H3,(H2,28,29);10-12,14H,2-9,13H2,1H3,(H2,26,27)
• InChIKey: AHBRITSTXMQHGE-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 369.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 33
• Rotatable Bonds: 15
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1783.88
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]acetamide;5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;5-[6-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;tris(sulfur dioxide)?

The IUPAC name of 2-(4-fluorophenyl)-N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]acetamide;5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;5-[6-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;tris(sulfur dioxide) (CID 157113099) is 2-(4-fluorophenyl)-N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]acetamide;5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;5-[6-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;tris(sulfur dioxide).

What is the SMILES notation for 2-(4-fluorophenyl)-N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]acetamide;5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;5-[6-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;tris(sulfur dioxide)?

The canonical SMILES for 2-(4-fluorophenyl)-N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]acetamide;5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;5-[6-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;tris(sulfur dioxide) is CN1CCN(Cc2cc3c(N4CC5CCC(C4)O5)nc(-c4cnc(N)cc4C(F)(F)F)nn3c2)CC1.CN1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(N)cc4C(F)(F)F)nn3c2)CC1.CN1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(NC(=O)Cc5ccc(F)cc5)cc4C(F)(F)F)nn3c2)CC1.O=S=O.O=S=O.O=S=O.

What is the InChIKey of 2-(4-fluorophenyl)-N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]acetamide;5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;5-[6-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;tris(sulfur dioxide)?

The InChIKey is AHBRITSTXMQHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F4N8O2.C24H29F3N8O.C22H27F3N8O.3O2S/c1-39-6-8-40(9-7-39)18-21-14-25-29(41-10-12-44-13-11-41)37-28(38-42(25)19-21)23-17-35-26(16-24(23)30(32,33)34)36-27(43)15-20-2-4-22(31)5-3-20;1-32-4-6-33(7-5-32)11-15-8-20-23(34-13-16-2-3-17(14-34)36-16)30-22(31-35(20)12-15)18-10-29-21(28)9-19(18)24(25,26)27;1-30-2-4-31(5-3-30)13-15-10-18-21(32-6-8-34-9-7-32)28-20(29-33(18)14-15)16-12-27-19(26)11-17(16)22(23,24)25;3*1-3-2/h2-5,14,16-17,19H,6-13,15,18H2,1H3,(H,35,36,43);8-10,12,16-17H,2-7,11,13-14H2,1H3,(H2,28,29);10-12,14H,2-9,13H2,1H3,(H2,26,27);;;.

What are the key properties of 2-(4-fluorophenyl)-N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]acetamide;5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;5-[6-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;tris(sulfur dioxide)?

2-(4-fluorophenyl)-N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]acetamide;5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;5-[6-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;tris(sulfur dioxide) has a molecular weight of 1783.88 g/mol, XLogP of 6.19, 15 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]acetamide;5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;5-[6-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;tris(sulfur dioxide) is sourced from PubChem (CID 157113099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).