ethyl N-[5-[6-[[4-[2-(but-2-ynoylamino)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-[4-morpholin-4-yl-6-[[4-[4-(prop-2-enoylamino)benzoyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[4-piperidin-1-yl-6-[[2-[4-(prop-2-enoylamino)phenyl]ethylamino]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate

C95H103F9N26O12 — CID 165061792

About ethyl N-[5-[6-[[4-[2-(but-2-ynoylamino)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-[4-morpholin-4-yl-6-[[4-[4-(prop-2-enoylamino)benzoyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[4-piperidin-1-yl-6-[[2-[4-(prop-2-enoylamino)phenyl]ethylamino]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate

ethyl N-[5-[6-[[4-[2-(but-2-ynoylamino)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-[4-morpholin-4-yl-6-[[4-[4-(prop-2-enoylamino)benzoyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[4-piperidin-1-yl-6-[[2-[4-(prop-2-enoylamino)phenyl]ethylamino]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate (PubChem CID 165061792) has the molecular formula C95H103F9N26O12 and a molecular weight of 1972.02 g/mol. Its IUPAC name is ethyl N-[5-[6-[[4-[2-(but-2-ynoylamino)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-[4-morpholin-4-yl-6-[[4-[4-(prop-2-enoylamino)benzoyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[4-piperidin-1-yl-6-[[2-[4-(prop-2-enoylamino)phenyl]ethylamino]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[5-[6-[[4-[2-(but-2-ynoylamino)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-[4-morpholin-4-yl-6-[[4-[4-(prop-2-enoylamino)benzoyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[4-piperidin-1-yl-6-[[2-[4-(prop-2-enoylamino)phenyl]ethylamino]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
• PubChem CID: 165061792
• Molecular Formula: C95H103F9N26O12
• Molecular Weight: 1972.02 g/mol
• Exact Mass: 1970.81
• IUPAC Name: ethyl N-[5-[6-[[4-[2-(but-2-ynoylamino)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-[4-morpholin-4-yl-6-[[4-[4-(prop-2-enoylamino)benzoyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[4-piperidin-1-yl-6-[[2-[4-(prop-2-enoylamino)phenyl]ethylamino]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
• SMILES: C=CC(=O)Nc1ccc(C(=O)N2CCN(Cc3cc4c(N5CCOCC5)nc(-c5cnc(NC(=O)OC)cc5C(F)(F)F)nn4c3)CC2)cc1.C=CC(=O)Nc1ccc(CCNCc2cc3c(N4CCCCC4)nc(-c4cnc(NC(=O)OC)cc4C(F)(F)F)nn3c2)cc1.CC#CC(=O)NCC(=O)N1CCN(Cc2cc3c(N4CCCCC4)nc(-c4cnc(NC(=O)OCC)cc4C(F)(F)F)nn3c2)CC1
• InChI: InChI=1S/C33H34F3N9O5.C31H36F3N9O4.C31H33F3N8O3/c1-3-28(46)38-23-6-4-22(5-7-23)31(47)44-10-8-42(9-11-44)19-21-16-26-30(43-12-14-50-15-13-43)40-29(41-45(26)20-21)24-18-37-27(39-32(48)49-2)17-25(24)33(34,35)36;1-3-8-26(44)36-18-27(45)41-13-11-40(12-14-41)19-21-15-24-29(42-9-6-5-7-10-42)38-28(39-43(24)20-21)22-17-35-25(37-30(46)47-4-2)16-23(22)31(32,33)34;1-3-27(43)37-22-9-7-20(8-10-22)11-12-35-17-21-15-25-29(41-13-5-4-6-14-41)39-28(40-42(25)19-21)23-18-36-26(38-30(44)45-2)16-24(23)31(32,33)34/h3-7,16-18,20H,1,8-15,19H2,2H3,(H,38,46)(H,37,39,48);15-17,20H,4-7,9-14,18-19H2,1-2H3,(H,36,44)(H,35,37,46);3,7-10,15-16,18-19,35H,1,4-6,11-14,17H2,2H3,(H,37,43)(H,36,38,44)
• InChIKey: RIDMTTNPWCGILK-UHFFFAOYSA-N
• XLogP: 12.50
• TPSA: 409.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 26
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1972.02
LogP ≤ 5	12.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-[6-[[4-[2-(but-2-ynoylamino)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-[4-morpholin-4-yl-6-[[4-[4-(prop-2-enoylamino)benzoyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[4-piperidin-1-yl-6-[[2-[4-(prop-2-enoylamino)phenyl]ethylamino]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?

The IUPAC name of ethyl N-[5-[6-[[4-[2-(but-2-ynoylamino)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-[4-morpholin-4-yl-6-[[4-[4-(prop-2-enoylamino)benzoyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[4-piperidin-1-yl-6-[[2-[4-(prop-2-enoylamino)phenyl]ethylamino]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate (CID 165061792) is ethyl N-[5-[6-[[4-[2-(but-2-ynoylamino)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-[4-morpholin-4-yl-6-[[4-[4-(prop-2-enoylamino)benzoyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[4-piperidin-1-yl-6-[[2-[4-(prop-2-enoylamino)phenyl]ethylamino]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate.

What is the SMILES notation for ethyl N-[5-[6-[[4-[2-(but-2-ynoylamino)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-[4-morpholin-4-yl-6-[[4-[4-(prop-2-enoylamino)benzoyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[4-piperidin-1-yl-6-[[2-[4-(prop-2-enoylamino)phenyl]ethylamino]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?

The canonical SMILES for ethyl N-[5-[6-[[4-[2-(but-2-ynoylamino)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-[4-morpholin-4-yl-6-[[4-[4-(prop-2-enoylamino)benzoyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[4-piperidin-1-yl-6-[[2-[4-(prop-2-enoylamino)phenyl]ethylamino]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate is C=CC(=O)Nc1ccc(C(=O)N2CCN(Cc3cc4c(N5CCOCC5)nc(-c5cnc(NC(=O)OC)cc5C(F)(F)F)nn4c3)CC2)cc1.C=CC(=O)Nc1ccc(CCNCc2cc3c(N4CCCCC4)nc(-c4cnc(NC(=O)OC)cc4C(F)(F)F)nn3c2)cc1.CC#CC(=O)NCC(=O)N1CCN(Cc2cc3c(N4CCCCC4)nc(-c4cnc(NC(=O)OCC)cc4C(F)(F)F)nn3c2)CC1.

What is the InChIKey of ethyl N-[5-[6-[[4-[2-(but-2-ynoylamino)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-[4-morpholin-4-yl-6-[[4-[4-(prop-2-enoylamino)benzoyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[4-piperidin-1-yl-6-[[2-[4-(prop-2-enoylamino)phenyl]ethylamino]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?

The InChIKey is RIDMTTNPWCGILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N9O5.C31H36F3N9O4.C31H33F3N8O3/c1-3-28(46)38-23-6-4-22(5-7-23)31(47)44-10-8-42(9-11-44)19-21-16-26-30(43-12-14-50-15-13-43)40-29(41-45(26)20-21)24-18-37-27(39-32(48)49-2)17-25(24)33(34,35)36;1-3-8-26(44)36-18-27(45)41-13-11-40(12-14-41)19-21-15-24-29(42-9-6-5-7-10-42)38-28(39-43(24)20-21)22-17-35-25(37-30(46)47-4-2)16-23(22)31(32,33)34;1-3-27(43)37-22-9-7-20(8-10-22)11-12-35-17-21-15-25-29(41-13-5-4-6-14-41)39-28(40-42(25)19-21)23-18-36-26(38-30(44)45-2)16-24(23)31(32,33)34/h3-7,16-18,20H,1,8-15,19H2,2H3,(H,38,46)(H,37,39,48);15-17,20H,4-7,9-14,18-19H2,1-2H3,(H,36,44)(H,35,37,46);3,7-10,15-16,18-19,35H,1,4-6,11-14,17H2,2H3,(H,37,43)(H,36,38,44).

What are the key properties of ethyl N-[5-[6-[[4-[2-(but-2-ynoylamino)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-[4-morpholin-4-yl-6-[[4-[4-(prop-2-enoylamino)benzoyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[4-piperidin-1-yl-6-[[2-[4-(prop-2-enoylamino)phenyl]ethylamino]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?

ethyl N-[5-[6-[[4-[2-(but-2-ynoylamino)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-[4-morpholin-4-yl-6-[[4-[4-(prop-2-enoylamino)benzoyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[4-piperidin-1-yl-6-[[2-[4-(prop-2-enoylamino)phenyl]ethylamino]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate has a molecular weight of 1972.02 g/mol, XLogP of 12.50, 26 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[5-[6-[[4-[2-(but-2-ynoylamino)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-[4-morpholin-4-yl-6-[[4-[4-(prop-2-enoylamino)benzoyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[4-piperidin-1-yl-6-[[2-[4-(prop-2-enoylamino)phenyl]ethylamino]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 165061792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).