N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]acetamide

C28H29FN8O — CID 22390556

About N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]acetamide

N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]acetamide (PubChem CID 22390556) has the molecular formula C28H29FN8O and a molecular weight of 512.59 g/mol. Its IUPAC name is N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]acetamide
• PubChem CID: 22390556
• Molecular Formula: C28H29FN8O
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.24
• IUPAC Name: N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]acetamide
• SMILES: CC(=O)NC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
• InChI: InChI=1S/C28H29FN8O/c1-19(38)33-24-8-10-35(11-9-24)17-21-7-12-36-27(21)28(30-18-32-36)34-25-5-6-26-22(14-25)15-31-37(26)16-20-3-2-4-23(29)13-20/h2-7,12-15,18,24H,8-11,16-17H2,1H3,(H,33,38)(H,30,32,34)
• InChIKey: VNSGZPKJDBAOQI-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 92.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]acetamide?

The IUPAC name of N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]acetamide (CID 22390556) is N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]acetamide.

What is the SMILES notation for N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]acetamide?

The canonical SMILES for N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]acetamide is CC(=O)NC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1.

What is the InChIKey of N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]acetamide?

The InChIKey is VNSGZPKJDBAOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN8O/c1-19(38)33-24-8-10-35(11-9-24)17-21-7-12-36-27(21)28(30-18-32-36)34-25-5-6-26-22(14-25)15-31-37(26)16-20-3-2-4-23(29)13-20/h2-7,12-15,18,24H,8-11,16-17H2,1H3,(H,33,38)(H,30,32,34).

What are the key properties of N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]acetamide?

N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]acetamide has a molecular weight of 512.59 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 22390556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).