N-(3-morpholin-4-ylpropyl)-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide

C25H25F3N8O2 — CID 135262401

About N-(3-morpholin-4-ylpropyl)-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide

N-(3-morpholin-4-ylpropyl)-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide (PubChem CID 135262401) has the molecular formula C25H25F3N8O2 and a molecular weight of 526.52 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-morpholin-4-ylpropyl)-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide
• PubChem CID: 135262401
• Molecular Formula: C25H25F3N8O2
• Molecular Weight: 526.52 g/mol
• Exact Mass: 526.21
• IUPAC Name: N-(3-morpholin-4-ylpropyl)-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide
• SMILES: O=C(NCCCN1CCOCC1)c1cnccc1Nc1nc(-c2cccc(C(F)(F)F)n2)nn2cccc12
• InChI: InChI=1S/C25H25F3N8O2/c26-25(27,28)21-6-1-4-19(31-21)22-33-23(20-5-2-11-36(20)34-22)32-18-7-9-29-16-17(18)24(37)30-8-3-10-35-12-14-38-15-13-35/h1-2,4-7,9,11,16H,3,8,10,12-15H2,(H,30,37)(H,29,32,33,34)
• InChIKey: RTMOMQLZSDSJRU-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 109.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.52
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylpropyl)-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide?

The IUPAC name of N-(3-morpholin-4-ylpropyl)-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide (CID 135262401) is N-(3-morpholin-4-ylpropyl)-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide.

What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide?

The canonical SMILES for N-(3-morpholin-4-ylpropyl)-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide is O=C(NCCCN1CCOCC1)c1cnccc1Nc1nc(-c2cccc(C(F)(F)F)n2)nn2cccc12.

What is the InChIKey of N-(3-morpholin-4-ylpropyl)-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide?

The InChIKey is RTMOMQLZSDSJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N8O2/c26-25(27,28)21-6-1-4-19(31-21)22-33-23(20-5-2-11-36(20)34-22)32-18-7-9-29-16-17(18)24(37)30-8-3-10-35-12-14-38-15-13-35/h1-2,4-7,9,11,16H,3,8,10,12-15H2,(H,30,37)(H,29,32,33,34).

What are the key properties of N-(3-morpholin-4-ylpropyl)-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide?

N-(3-morpholin-4-ylpropyl)-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide has a molecular weight of 526.52 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-morpholin-4-ylpropyl)-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 135262401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).