[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone

C29H25F2N7O2 — CID 135262329

About [4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone

[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone (PubChem CID 135262329) has the molecular formula C29H25F2N7O2 and a molecular weight of 541.56 g/mol. Its IUPAC name is [4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone
• PubChem CID: 135262329
• Molecular Formula: C29H25F2N7O2
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.20
• IUPAC Name: [4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone
• SMILES: O=C(c1cnccc1Nc1nc(-c2cccc(C(F)F)n2)nn2cccc12)N1CCC(O)(c2ccccc2)CC1
• InChI: InChI=1S/C29H25F2N7O2/c30-25(31)22-8-4-9-23(33-22)26-35-27(24-10-5-15-38(24)36-26)34-21-11-14-32-18-20(21)28(39)37-16-12-29(40,13-17-37)19-6-2-1-3-7-19/h1-11,14-15,18,25,40H,12-13,16-17H2,(H,32,34,35,36)
• InChIKey: WYBZKXHXHAUYHG-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 108.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
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]-3-pyridinyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone?

The IUPAC name of [4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone (CID 135262329) is [4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone.

What is the SMILES notation for [4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone?

The canonical SMILES for [4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone is O=C(c1cnccc1Nc1nc(-c2cccc(C(F)F)n2)nn2cccc12)N1CCC(O)(c2ccccc2)CC1.

What is the InChIKey of [4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone?

The InChIKey is WYBZKXHXHAUYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N7O2/c30-25(31)22-8-4-9-23(33-22)26-35-27(24-10-5-15-38(24)36-26)34-21-11-14-32-18-20(21)28(39)37-16-12-29(40,13-17-37)19-6-2-1-3-7-19/h1-11,14-15,18,25,40H,12-13,16-17H2,(H,32,34,35,36).

What are the key properties of [4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone?

[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone has a molecular weight of 541.56 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 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]-3-pyridinyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 135262329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).