methyl N-[5-[6-[[4-[(Z)-1-hydroxy-4-oxohept-5-enyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate

C30H37F3N8O5 — CID 174359394

About methyl N-[5-[6-[[4-[(Z)-1-hydroxy-4-oxohept-5-enyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate

methyl N-[5-[6-[[4-[(Z)-1-hydroxy-4-oxohept-5-enyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate (PubChem CID 174359394) has the molecular formula C30H37F3N8O5 and a molecular weight of 646.67 g/mol. Its IUPAC name is methyl N-[5-[6-[[4-[(Z)-1-hydroxy-4-oxohept-5-enyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[5-[6-[[4-[(Z)-1-hydroxy-4-oxohept-5-enyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
• PubChem CID: 174359394
• Molecular Formula: C30H37F3N8O5
• Molecular Weight: 646.67 g/mol
• Exact Mass: 646.28
• IUPAC Name: methyl N-[5-[6-[[4-[(Z)-1-hydroxy-4-oxohept-5-enyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
• SMILES: C/C=C\C(=O)CCC(O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(NC(=O)OC)cc4C(F)(F)F)nn3c2)CC1
• InChI: InChI=1S/C30H37F3N8O5/c1-3-4-21(42)5-6-26(43)39-9-7-38(8-10-39)18-20-15-24-28(40-11-13-46-14-12-40)36-27(37-41(24)19-20)22-17-34-25(35-29(44)45-2)16-23(22)30(31,32)33/h3-4,15-17,19,26,43H,5-14,18H2,1-2H3,(H,34,35,44)/b4-3-
• InChIKey: XUEWGAIVQVGIQB-ARJAWSKDSA-N
• XLogP: 3.19
• TPSA: 137.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.67
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[6-[[4-[(Z)-1-hydroxy-4-oxohept-5-enyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?

The IUPAC name of methyl N-[5-[6-[[4-[(Z)-1-hydroxy-4-oxohept-5-enyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate (CID 174359394) is methyl N-[5-[6-[[4-[(Z)-1-hydroxy-4-oxohept-5-enyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate.

What is the SMILES notation for methyl N-[5-[6-[[4-[(Z)-1-hydroxy-4-oxohept-5-enyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?

The canonical SMILES for methyl N-[5-[6-[[4-[(Z)-1-hydroxy-4-oxohept-5-enyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate is C/C=C\C(=O)CCC(O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(NC(=O)OC)cc4C(F)(F)F)nn3c2)CC1.

What is the InChIKey of methyl N-[5-[6-[[4-[(Z)-1-hydroxy-4-oxohept-5-enyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?

The InChIKey is XUEWGAIVQVGIQB-ARJAWSKDSA-N. The full InChI is InChI=1S/C30H37F3N8O5/c1-3-4-21(42)5-6-26(43)39-9-7-38(8-10-39)18-20-15-24-28(40-11-13-46-14-12-40)36-27(37-41(24)19-20)22-17-34-25(35-29(44)45-2)16-23(22)30(31,32)33/h3-4,15-17,19,26,43H,5-14,18H2,1-2H3,(H,34,35,44)/b4-3-.

What are the key properties of methyl N-[5-[6-[[4-[(Z)-1-hydroxy-4-oxohept-5-enyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?

methyl N-[5-[6-[[4-[(Z)-1-hydroxy-4-oxohept-5-enyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate has a molecular weight of 646.67 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[5-[6-[[4-[(Z)-1-hydroxy-4-oxohept-5-enyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 174359394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).