4-[[2-[6-[difluoro(iodo)methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide

C25H25F2IN8O — CID 126499737

About 4-[[2-[6-[difluoro(iodo)methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide

4-[[2-[6-[difluoro(iodo)methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide (PubChem CID 126499737) has the molecular formula C25H25F2IN8O and a molecular weight of 618.43 g/mol. Its IUPAC name is 4-[[2-[6-[difluoro(iodo)methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-[6-[difluoro(iodo)methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
• PubChem CID: 126499737
• Molecular Formula: C25H25F2IN8O
• Molecular Weight: 618.43 g/mol
• Exact Mass: 618.12
• IUPAC Name: 4-[[2-[6-[difluoro(iodo)methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
• SMILES: O=C(NCCN1CCCCC1)c1cnccc1Nc1nc(-c2cccc(C(F)(F)I)n2)nn2cccc12
• InChI: InChI=1S/C25H25F2IN8O/c26-25(27,28)21-8-4-6-19(31-21)22-33-23(20-7-5-14-36(20)34-22)32-18-9-10-29-16-17(18)24(37)30-11-15-35-12-2-1-3-13-35/h4-10,14,16H,1-3,11-13,15H2,(H,30,37)(H,29,32,33,34)
• InChIKey: HCLXCYOBCZMAAU-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 100.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.43
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[6-[difluoro(iodo)methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide?

The IUPAC name of 4-[[2-[6-[difluoro(iodo)methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide (CID 126499737) is 4-[[2-[6-[difluoro(iodo)methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide.

What is the SMILES notation for 4-[[2-[6-[difluoro(iodo)methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide?

The canonical SMILES for 4-[[2-[6-[difluoro(iodo)methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide is O=C(NCCN1CCCCC1)c1cnccc1Nc1nc(-c2cccc(C(F)(F)I)n2)nn2cccc12.

What is the InChIKey of 4-[[2-[6-[difluoro(iodo)methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide?

The InChIKey is HCLXCYOBCZMAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2IN8O/c26-25(27,28)21-8-4-6-19(31-21)22-33-23(20-7-5-14-36(20)34-22)32-18-9-10-29-16-17(18)24(37)30-11-15-35-12-2-1-3-13-35/h4-10,14,16H,1-3,11-13,15H2,(H,30,37)(H,29,32,33,34).

What are the key properties of 4-[[2-[6-[difluoro(iodo)methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide?

4-[[2-[6-[difluoro(iodo)methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide has a molecular weight of 618.43 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[6-[difluoro(iodo)methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 126499737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).