N-(3-fluorophenyl)-2-[2-[[6-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazol-5-yl]acetamide

C27H32FN7O3S — CID 15949709

About N-(3-fluorophenyl)-2-[2-[[6-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazol-5-yl]acetamide

N-(3-fluorophenyl)-2-[2-[[6-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazol-5-yl]acetamide (PubChem CID 15949709) has the molecular formula C27H32FN7O3S and a molecular weight of 553.66 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[2-[[6-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-fluorophenyl)-2-[2-[[6-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazol-5-yl]acetamide
• PubChem CID: 15949709
• Molecular Formula: C27H32FN7O3S
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.23
• IUPAC Name: N-(3-fluorophenyl)-2-[2-[[6-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazol-5-yl]acetamide
• SMILES: Cc1c(OCCCN2CCC(CO)CC2)cn2ncnc(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)c12
• InChI: InChI=1S/C27H32FN7O3S/c1-18-23(38-11-3-8-34-9-6-19(16-36)7-10-34)15-35-25(18)26(30-17-31-35)33-27-29-14-22(39-27)13-24(37)32-21-5-2-4-20(28)12-21/h2,4-5,12,14-15,17,19,36H,3,6-11,13,16H2,1H3,(H,32,37)(H,29,30,31,33)
• InChIKey: SHOFLYPFWDZPEZ-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 116.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[2-[[6-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazol-5-yl]acetamide?

The IUPAC name of N-(3-fluorophenyl)-2-[2-[[6-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazol-5-yl]acetamide (CID 15949709) is N-(3-fluorophenyl)-2-[2-[[6-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazol-5-yl]acetamide.

What is the SMILES notation for N-(3-fluorophenyl)-2-[2-[[6-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazol-5-yl]acetamide?

The canonical SMILES for N-(3-fluorophenyl)-2-[2-[[6-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazol-5-yl]acetamide is Cc1c(OCCCN2CCC(CO)CC2)cn2ncnc(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)c12.

What is the InChIKey of N-(3-fluorophenyl)-2-[2-[[6-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazol-5-yl]acetamide?

The InChIKey is SHOFLYPFWDZPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O3S/c1-18-23(38-11-3-8-34-9-6-19(16-36)7-10-34)15-35-25(18)26(30-17-31-35)33-27-29-14-22(39-27)13-24(37)32-21-5-2-4-20(28)12-21/h2,4-5,12,14-15,17,19,36H,3,6-11,13,16H2,1H3,(H,32,37)(H,29,30,31,33).

What are the key properties of N-(3-fluorophenyl)-2-[2-[[6-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazol-5-yl]acetamide?

N-(3-fluorophenyl)-2-[2-[[6-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazol-5-yl]acetamide has a molecular weight of 553.66 g/mol, XLogP of 4.03, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluorophenyl)-2-[2-[[6-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 15949709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).