1-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione;methyl N-[5-[6-[[4-[2-(3-methylbut-2-enoylamino)acetyl]piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[6-[[4-(6-methyl-4-oxohept-5-enoyl)piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate

C93H114F9N25O10 — CID 164964325

About 1-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione;methyl N-[5-[6-[[4-[2-(3-methylbut-2-enoylamino)acetyl]piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[6-[[4-(6-methyl-4-oxohept-5-enoyl)piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate

1-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione;methyl N-[5-[6-[[4-[2-(3-methylbut-2-enoylamino)acetyl]piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[6-[[4-(6-methyl-4-oxohept-5-enoyl)piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate (PubChem CID 164964325) has the molecular formula C93H114F9N25O10 and a molecular weight of 1913.08 g/mol. Its IUPAC name is 1-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione;methyl N-[5-[6-[[4-[2-(3-methylbut-2-enoylamino)acetyl]piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[6-[[4-(6-methyl-4-oxohept-5-enoyl)piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: 1-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione;methyl N-[5-[6-[[4-[2-(3-methylbut-2-enoylamino)acetyl]piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[6-[[4-(6-methyl-4-oxohept-5-enoyl)piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
• PubChem CID: 164964325
• Molecular Formula: C93H114F9N25O10
• Molecular Weight: 1913.08 g/mol
• Exact Mass: 1911.90
• IUPAC Name: 1-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione;methyl N-[5-[6-[[4-[2-(3-methylbut-2-enoylamino)acetyl]piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[6-[[4-(6-methyl-4-oxohept-5-enoyl)piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
• SMILES: CC(C)=CC(=O)CCC(=O)N1CCN(Cc2cc3c(N4CCCCC4)nc(-c4cnc(N)cc4C(F)(F)F)nn3c2)CC1.COC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCCCC3)c3cc(CN4CCN(C(=O)CCC(=O)C=C(C)C)CC4)cn3n2)cn1.COC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCCCC3)c3cc(CN4CCN(C(=O)CNC(=O)C=C(C)C)CC4)cn3n2)cn1
• InChI: InChI=1S/C32H39F3N8O4.C31H38F3N9O4.C30H37F3N8O2/c1-21(2)15-23(44)7-8-28(45)41-13-11-40(12-14-41)19-22-16-26-30(42-9-5-4-6-10-42)38-29(39-43(26)20-22)24-18-36-27(37-31(46)47-3)17-25(24)32(33,34)35;1-20(2)13-26(44)36-17-27(45)41-11-9-40(10-12-41)18-21-14-24-29(42-7-5-4-6-8-42)38-28(39-43(24)19-21)22-16-35-25(37-30(46)47-3)15-23(22)31(32,33)34;1-20(2)14-22(42)6-7-27(43)39-12-10-38(11-13-39)18-21-15-25-29(40-8-4-3-5-9-40)36-28(37-41(25)19-21)23-17-35-26(34)16-24(23)30(31,32)33/h15-18,20H,4-14,19H2,1-3H3,(H,36,37,46);13-16,19H,4-12,17-18H2,1-3H3,(H,36,44)(H,35,37,46);14-17,19H,3-13,18H2,1-2H3,(H2,34,35)
• InChIKey: CGRYQFLGHNNICC-UHFFFAOYSA-N
• XLogP: 12.99
• TPSA: 375.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 25
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1913.08
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione;methyl N-[5-[6-[[4-[2-(3-methylbut-2-enoylamino)acetyl]piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[6-[[4-(6-methyl-4-oxohept-5-enoyl)piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?

The IUPAC name of 1-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione;methyl N-[5-[6-[[4-[2-(3-methylbut-2-enoylamino)acetyl]piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[6-[[4-(6-methyl-4-oxohept-5-enoyl)piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate (CID 164964325) is 1-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione;methyl N-[5-[6-[[4-[2-(3-methylbut-2-enoylamino)acetyl]piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[6-[[4-(6-methyl-4-oxohept-5-enoyl)piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate.

What is the SMILES notation for 1-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione;methyl N-[5-[6-[[4-[2-(3-methylbut-2-enoylamino)acetyl]piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[6-[[4-(6-methyl-4-oxohept-5-enoyl)piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?

The canonical SMILES for 1-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione;methyl N-[5-[6-[[4-[2-(3-methylbut-2-enoylamino)acetyl]piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[6-[[4-(6-methyl-4-oxohept-5-enoyl)piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate is CC(C)=CC(=O)CCC(=O)N1CCN(Cc2cc3c(N4CCCCC4)nc(-c4cnc(N)cc4C(F)(F)F)nn3c2)CC1.COC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCCCC3)c3cc(CN4CCN(C(=O)CCC(=O)C=C(C)C)CC4)cn3n2)cn1.COC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCCCC3)c3cc(CN4CCN(C(=O)CNC(=O)C=C(C)C)CC4)cn3n2)cn1.

What is the InChIKey of 1-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione;methyl N-[5-[6-[[4-[2-(3-methylbut-2-enoylamino)acetyl]piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[6-[[4-(6-methyl-4-oxohept-5-enoyl)piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?

The InChIKey is CGRYQFLGHNNICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N8O4.C31H38F3N9O4.C30H37F3N8O2/c1-21(2)15-23(44)7-8-28(45)41-13-11-40(12-14-41)19-22-16-26-30(42-9-5-4-6-10-42)38-29(39-43(26)20-22)24-18-36-27(37-31(46)47-3)17-25(24)32(33,34)35;1-20(2)13-26(44)36-17-27(45)41-11-9-40(10-12-41)18-21-14-24-29(42-7-5-4-6-8-42)38-28(39-43(24)19-21)22-16-35-25(37-30(46)47-3)15-23(22)31(32,33)34;1-20(2)14-22(42)6-7-27(43)39-12-10-38(11-13-39)18-21-15-25-29(40-8-4-3-5-9-40)36-28(37-41(25)19-21)23-17-35-26(34)16-24(23)30(31,32)33/h15-18,20H,4-14,19H2,1-3H3,(H,36,37,46);13-16,19H,4-12,17-18H2,1-3H3,(H,36,44)(H,35,37,46);14-17,19H,3-13,18H2,1-2H3,(H2,34,35).

What are the key properties of 1-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione;methyl N-[5-[6-[[4-[2-(3-methylbut-2-enoylamino)acetyl]piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[6-[[4-(6-methyl-4-oxohept-5-enoyl)piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?

1-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione;methyl N-[5-[6-[[4-[2-(3-methylbut-2-enoylamino)acetyl]piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[6-[[4-(6-methyl-4-oxohept-5-enoyl)piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate has a molecular weight of 1913.08 g/mol, XLogP of 12.99, 25 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione;methyl N-[5-[6-[[4-[2-(3-methylbut-2-enoylamino)acetyl]piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[6-[[4-(6-methyl-4-oxohept-5-enoyl)piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 164964325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).