1-[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]-3-methylurea

C30H38F3N9O4 — CID 174359420

About 1-[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]-3-methylurea

1-[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]-3-methylurea (PubChem CID 174359420) has the molecular formula C30H38F3N9O4 and a molecular weight of 645.69 g/mol. Its IUPAC name is 1-[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]-3-methylurea.

Molecular Properties

• Compound Name: 1-[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]-3-methylurea
• PubChem CID: 174359420
• Molecular Formula: C30H38F3N9O4
• Molecular Weight: 645.69 g/mol
• Exact Mass: 645.30
• IUPAC Name: 1-[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]-3-methylurea
• SMILES: C/C=C\C(=O)CCC(O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(NC(=O)NC)cc4C(F)(F)F)nn3c2)CC1
• InChI: InChI=1S/C30H38F3N9O4/c1-3-4-21(43)5-6-26(44)40-9-7-39(8-10-40)18-20-15-24-28(41-11-13-46-14-12-41)37-27(38-42(24)19-20)22-17-35-25(36-29(45)34-2)16-23(22)30(31,32)33/h3-4,15-17,19,26,44H,5-14,18H2,1-2H3,(H2,34,35,36,45)/b4-3-
• InChIKey: ZWROKJNLXOCITM-ARJAWSKDSA-N
• XLogP: 2.76
• TPSA: 140.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.69
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[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]-3-methylurea?

The IUPAC name of 1-[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]-3-methylurea (CID 174359420) is 1-[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]-3-methylurea.

What is the SMILES notation for 1-[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]-3-methylurea?

The canonical SMILES for 1-[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]-3-methylurea is C/C=C\C(=O)CCC(O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(NC(=O)NC)cc4C(F)(F)F)nn3c2)CC1.

What is the InChIKey of 1-[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]-3-methylurea?

The InChIKey is ZWROKJNLXOCITM-ARJAWSKDSA-N. The full InChI is InChI=1S/C30H38F3N9O4/c1-3-4-21(43)5-6-26(44)40-9-7-39(8-10-40)18-20-15-24-28(41-11-13-46-14-12-41)37-27(38-42(24)19-20)22-17-35-25(36-29(45)34-2)16-23(22)30(31,32)33/h3-4,15-17,19,26,44H,5-14,18H2,1-2H3,(H2,34,35,36,45)/b4-3-.

What are the key properties of 1-[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]-3-methylurea?

1-[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]-3-methylurea has a molecular weight of 645.69 g/mol, XLogP of 2.76, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[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]-3-methylurea is sourced from PubChem (CID 174359420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).