6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;6-bromo-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazine;piperidine;4-piperidin-1-yl-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine;prop-2-enoyl chloride;[2-(trifluoromethyl)phenyl]boronic acid;1-[4-[6-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]prop-2-en-1-one

C70H71BBr2Cl2F9N17O4 — CID 158321974

About 6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;6-bromo-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazine;piperidine;4-piperidin-1-yl-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine;prop-2-enoyl chloride;[2-(trifluoromethyl)phenyl]boronic acid;1-[4-[6-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]prop-2-en-1-one

6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;6-bromo-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazine;piperidine;4-piperidin-1-yl-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine;prop-2-enoyl chloride;[2-(trifluoromethyl)phenyl]boronic acid;1-[4-[6-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 158321974) has the molecular formula C70H71BBr2Cl2F9N17O4 and a molecular weight of 1626.96 g/mol. Its IUPAC name is 6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;6-bromo-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazine;piperidine;4-piperidin-1-yl-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine;prop-2-enoyl chloride;[2-(trifluoromethyl)phenyl]boronic acid;1-[4-[6-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;6-bromo-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazine;piperidine;4-piperidin-1-yl-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine;prop-2-enoyl chloride;[2-(trifluoromethyl)phenyl]boronic acid;1-[4-[6-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 158321974
• Molecular Formula: C70H71BBr2Cl2F9N17O4
• Molecular Weight: 1626.96 g/mol
• Exact Mass: 1623.36
• IUPAC Name: 6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;6-bromo-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazine;piperidine;4-piperidin-1-yl-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine;prop-2-enoyl chloride;[2-(trifluoromethyl)phenyl]boronic acid;1-[4-[6-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: Brc1cc2c(N3CCCCC3)ncnn2c1.C1CCNCC1.C=CC(=O)Cl.C=CC(=O)N1CCN(c2ncnn3cc(-c4ccccc4C(F)(F)F)cc23)CC1.Clc1ncnn2cc(Br)cc12.FC(F)(F)c1ccccc1-c1cc2c(N3CCCCC3)ncnn2c1.OB(O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H18F3N5O.C18H17F3N4.C11H13BrN4.C7H6BF3O2.C6H3BrClN3.C5H11N.C3H3ClO/c1-2-18(29)26-7-9-27(10-8-26)19-17-11-14(12-28(17)25-13-24-19)15-5-3-4-6-16(15)20(21,22)23;19-18(20,21)15-7-3-2-6-14(15)13-10-16-17(22-12-23-25(16)11-13)24-8-4-1-5-9-24;12-9-6-10-11(13-8-14-16(10)7-9)15-4-2-1-3-5-15;9-7(10,11)5-3-1-2-4-6(5)8(12)13;7-4-1-5-6(8)9-3-10-11(5)2-4;1-2-4-6-5-3-1;1-2-3(4)5/h2-6,11-13H,1,7-10H2;2-3,6-7,10-12H,1,4-5,8-9H2;6-8H,1-5H2;1-4,12-13H;1-3H;6H,1-5H2;2H,1H2
• InChIKey: GOYPSFZCHQWNGG-UHFFFAOYSA-N
• XLogP: 14.37
• TPSA: 220.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1626.96
LogP ≤ 5	14.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;6-bromo-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazine;piperidine;4-piperidin-1-yl-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine;prop-2-enoyl chloride;[2-(trifluoromethyl)phenyl]boronic acid;1-[4-[6-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;6-bromo-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazine;piperidine;4-piperidin-1-yl-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine;prop-2-enoyl chloride;[2-(trifluoromethyl)phenyl]boronic acid;1-[4-[6-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 158321974) is 6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;6-bromo-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazine;piperidine;4-piperidin-1-yl-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine;prop-2-enoyl chloride;[2-(trifluoromethyl)phenyl]boronic acid;1-[4-[6-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;6-bromo-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazine;piperidine;4-piperidin-1-yl-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine;prop-2-enoyl chloride;[2-(trifluoromethyl)phenyl]boronic acid;1-[4-[6-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;6-bromo-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazine;piperidine;4-piperidin-1-yl-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine;prop-2-enoyl chloride;[2-(trifluoromethyl)phenyl]boronic acid;1-[4-[6-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]prop-2-en-1-one is Brc1cc2c(N3CCCCC3)ncnn2c1.C1CCNCC1.C=CC(=O)Cl.C=CC(=O)N1CCN(c2ncnn3cc(-c4ccccc4C(F)(F)F)cc23)CC1.Clc1ncnn2cc(Br)cc12.FC(F)(F)c1ccccc1-c1cc2c(N3CCCCC3)ncnn2c1.OB(O)c1ccccc1C(F)(F)F.

What is the InChIKey of 6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;6-bromo-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazine;piperidine;4-piperidin-1-yl-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine;prop-2-enoyl chloride;[2-(trifluoromethyl)phenyl]boronic acid;1-[4-[6-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is GOYPSFZCHQWNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O.C18H17F3N4.C11H13BrN4.C7H6BF3O2.C6H3BrClN3.C5H11N.C3H3ClO/c1-2-18(29)26-7-9-27(10-8-26)19-17-11-14(12-28(17)25-13-24-19)15-5-3-4-6-16(15)20(21,22)23;19-18(20,21)15-7-3-2-6-14(15)13-10-16-17(22-12-23-25(16)11-13)24-8-4-1-5-9-24;12-9-6-10-11(13-8-14-16(10)7-9)15-4-2-1-3-5-15;9-7(10,11)5-3-1-2-4-6(5)8(12)13;7-4-1-5-6(8)9-3-10-11(5)2-4;1-2-4-6-5-3-1;1-2-3(4)5/h2-6,11-13H,1,7-10H2;2-3,6-7,10-12H,1,4-5,8-9H2;6-8H,1-5H2;1-4,12-13H;1-3H;6H,1-5H2;2H,1H2.

What are the key properties of 6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;6-bromo-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazine;piperidine;4-piperidin-1-yl-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine;prop-2-enoyl chloride;[2-(trifluoromethyl)phenyl]boronic acid;1-[4-[6-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]prop-2-en-1-one?

6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;6-bromo-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazine;piperidine;4-piperidin-1-yl-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine;prop-2-enoyl chloride;[2-(trifluoromethyl)phenyl]boronic acid;1-[4-[6-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1626.96 g/mol, XLogP of 14.37, 8 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;6-bromo-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazine;piperidine;4-piperidin-1-yl-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine;prop-2-enoyl chloride;[2-(trifluoromethyl)phenyl]boronic acid;1-[4-[6-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158321974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).