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

C28H34FN7O4S — CID 143389758

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

N-(3-fluorophenyl)-2-[2-[[6-[4-[4-(hydroxymethyl)piperidin-1-yl]butoxy]-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazol-5-yl]acetamide (PubChem CID 143389758) has the molecular formula C28H34FN7O4S and a molecular weight of 583.69 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[2-[[6-[4-[4-(hydroxymethyl)piperidin-1-yl]butoxy]-5-methoxypyrrolo[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-[4-[4-(hydroxymethyl)piperidin-1-yl]butoxy]-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazol-5-yl]acetamide
• PubChem CID: 143389758
• Molecular Formula: C28H34FN7O4S
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.24
• IUPAC Name: N-(3-fluorophenyl)-2-[2-[[6-[4-[4-(hydroxymethyl)piperidin-1-yl]butoxy]-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazol-5-yl]acetamide
• SMILES: COc1c(OCCCCN2CCC(CO)CC2)cn2ncnc(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)c12
• InChI: InChI=1S/C28H34FN7O4S/c1-39-26-23(40-12-3-2-9-35-10-7-19(17-37)8-11-35)16-36-25(26)27(31-18-32-36)34-28-30-15-22(41-28)14-24(38)33-21-6-4-5-20(29)13-21/h4-6,13,15-16,18-19,37H,2-3,7-12,14,17H2,1H3,(H,33,38)(H,30,31,32,34)
• InChIKey: CWGMPQVVLZUDIZ-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 126.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[4-[4-(hydroxymethyl)piperidin-1-yl]butoxy]-5-methoxypyrrolo[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-[4-[4-(hydroxymethyl)piperidin-1-yl]butoxy]-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazol-5-yl]acetamide (CID 143389758) is N-(3-fluorophenyl)-2-[2-[[6-[4-[4-(hydroxymethyl)piperidin-1-yl]butoxy]-5-methoxypyrrolo[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-[4-[4-(hydroxymethyl)piperidin-1-yl]butoxy]-5-methoxypyrrolo[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-[4-[4-(hydroxymethyl)piperidin-1-yl]butoxy]-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazol-5-yl]acetamide is COc1c(OCCCCN2CCC(CO)CC2)cn2ncnc(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)c12.

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

The InChIKey is CWGMPQVVLZUDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN7O4S/c1-39-26-23(40-12-3-2-9-35-10-7-19(17-37)8-11-35)16-36-25(26)27(31-18-32-36)34-28-30-15-22(41-28)14-24(38)33-21-6-4-5-20(29)13-21/h4-6,13,15-16,18-19,37H,2-3,7-12,14,17H2,1H3,(H,33,38)(H,30,31,32,34).

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

N-(3-fluorophenyl)-2-[2-[[6-[4-[4-(hydroxymethyl)piperidin-1-yl]butoxy]-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazol-5-yl]acetamide has a molecular weight of 583.69 g/mol, XLogP of 4.12, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluorophenyl)-2-[2-[[6-[4-[4-(hydroxymethyl)piperidin-1-yl]butoxy]-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 143389758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).