4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(1H-pyrazol-5-ylmethyl)pyridine-3-carboxamide

C22H17F2N9O — CID 126484378

About 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(1H-pyrazol-5-ylmethyl)pyridine-3-carboxamide

4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(1H-pyrazol-5-ylmethyl)pyridine-3-carboxamide (PubChem CID 126484378) has the molecular formula C22H17F2N9O and a molecular weight of 461.44 g/mol. Its IUPAC name is 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(1H-pyrazol-5-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(1H-pyrazol-5-ylmethyl)pyridine-3-carboxamide
• PubChem CID: 126484378
• Molecular Formula: C22H17F2N9O
• Molecular Weight: 461.44 g/mol
• Exact Mass: 461.15
• IUPAC Name: 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(1H-pyrazol-5-ylmethyl)pyridine-3-carboxamide
• SMILES: O=C(NCc1ccn[nH]1)c1cnccc1Nc1nc(-c2cccc(C(F)F)n2)nn2cccc12
• InChI: InChI=1S/C22H17F2N9O/c23-19(24)16-3-1-4-17(28-16)20-30-21(18-5-2-10-33(18)32-20)29-15-7-8-25-12-14(15)22(34)26-11-13-6-9-27-31-13/h1-10,12,19H,11H2,(H,26,34)(H,27,31)(H,25,29,30,32)
• InChIKey: WXJSHGOKKKUCFF-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 125.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.44
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(1H-pyrazol-5-ylmethyl)pyridine-3-carboxamide?

The IUPAC name of 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(1H-pyrazol-5-ylmethyl)pyridine-3-carboxamide (CID 126484378) is 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(1H-pyrazol-5-ylmethyl)pyridine-3-carboxamide.

What is the SMILES notation for 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(1H-pyrazol-5-ylmethyl)pyridine-3-carboxamide?

The canonical SMILES for 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(1H-pyrazol-5-ylmethyl)pyridine-3-carboxamide is O=C(NCc1ccn[nH]1)c1cnccc1Nc1nc(-c2cccc(C(F)F)n2)nn2cccc12.

What is the InChIKey of 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(1H-pyrazol-5-ylmethyl)pyridine-3-carboxamide?

The InChIKey is WXJSHGOKKKUCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N9O/c23-19(24)16-3-1-4-17(28-16)20-30-21(18-5-2-10-33(18)32-20)29-15-7-8-25-12-14(15)22(34)26-11-13-6-9-27-31-13/h1-10,12,19H,11H2,(H,26,34)(H,27,31)(H,25,29,30,32).

What are the key properties of 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(1H-pyrazol-5-ylmethyl)pyridine-3-carboxamide?

4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(1H-pyrazol-5-ylmethyl)pyridine-3-carboxamide has a molecular weight of 461.44 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(1H-pyrazol-5-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 126484378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).