N-[5-[4-morpholin-4-yl-6-[[4-[(Z)-4-oxohept-5-enoyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]propanamide

C31H37F3N8O4 — CID 164979516

About N-[5-[4-morpholin-4-yl-6-[[4-[(Z)-4-oxohept-5-enoyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]propanamide

N-[5-[4-morpholin-4-yl-6-[[4-[(Z)-4-oxohept-5-enoyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]propanamide (PubChem CID 164979516) has the molecular formula C31H37F3N8O4 and a molecular weight of 642.68 g/mol. Its IUPAC name is N-[5-[4-morpholin-4-yl-6-[[4-[(Z)-4-oxohept-5-enoyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]propanamide.

Molecular Properties

• Compound Name: N-[5-[4-morpholin-4-yl-6-[[4-[(Z)-4-oxohept-5-enoyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]propanamide
• PubChem CID: 164979516
• Molecular Formula: C31H37F3N8O4
• Molecular Weight: 642.68 g/mol
• Exact Mass: 642.29
• IUPAC Name: N-[5-[4-morpholin-4-yl-6-[[4-[(Z)-4-oxohept-5-enoyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]propanamide
• SMILES: C/C=C\C(=O)CCC(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(NC(=O)CC)cc4C(F)(F)F)nn3c2)CC1
• InChI: InChI=1S/C31H37F3N8O4/c1-3-5-22(43)6-7-28(45)40-10-8-39(9-11-40)19-21-16-25-30(41-12-14-46-15-13-41)37-29(38-42(25)20-21)23-18-35-26(36-27(44)4-2)17-24(23)31(32,33)34/h3,5,16-18,20H,4,6-15,19H2,1-2H3,(H,35,36,44)/b5-3-
• InChIKey: FGUNKTBCGGMVIA-HYXAFXHYSA-N
• XLogP: 3.56
• TPSA: 125.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.68
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[5-[4-morpholin-4-yl-6-[[4-[(Z)-4-oxohept-5-enoyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]propanamide (CID 164979516) is N-[5-[4-morpholin-4-yl-6-[[4-[(Z)-4-oxohept-5-enoyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]propanamide.

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

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

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

The InChIKey is FGUNKTBCGGMVIA-HYXAFXHYSA-N. The full InChI is InChI=1S/C31H37F3N8O4/c1-3-5-22(43)6-7-28(45)40-10-8-39(9-11-40)19-21-16-25-30(41-12-14-46-15-13-41)37-29(38-42(25)20-21)23-18-35-26(36-27(44)4-2)17-24(23)31(32,33)34/h3,5,16-18,20H,4,6-15,19H2,1-2H3,(H,35,36,44)/b5-3-.

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

N-[5-[4-morpholin-4-yl-6-[[4-[(Z)-4-oxohept-5-enoyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]propanamide has a molecular weight of 642.68 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-morpholin-4-yl-6-[[4-[(Z)-4-oxohept-5-enoyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]propanamide is sourced from PubChem (CID 164979516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).