N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane;2-ethoxy-N-methylethanamine

C28H37ClFN5O3 — CID 143077837

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane;2-ethoxy-N-methylethanamine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane;2-ethoxy-N-methylethanamine (PubChem CID 143077837) has the molecular formula C28H37ClFN5O3 and a molecular weight of 546.09 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane;2-ethoxy-N-methylethanamine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane;2-ethoxy-N-methylethanamine
• PubChem CID: 143077837
• Molecular Formula: C28H37ClFN5O3
• Molecular Weight: 546.09 g/mol
• Exact Mass: 545.26
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane;2-ethoxy-N-methylethanamine
• SMILES: CC.CCOCCNC.COCc1ccn2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
• InChI: InChI=1S/C21H18ClFN4O2.C5H13NO.C2H6/c1-28-12-15-7-8-27-20(15)21(24-13-25-27)26-17-5-6-19(18(22)10-17)29-11-14-3-2-4-16(23)9-14;1-3-7-5-4-6-2;1-2/h2-10,13H,11-12H2,1H3,(H,24,25,26);6H,3-5H2,1-2H3;1-2H3
• InChIKey: FSHGAPMVRWQENU-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 81.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.09
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane;2-ethoxy-N-methylethanamine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane;2-ethoxy-N-methylethanamine (CID 143077837) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane;2-ethoxy-N-methylethanamine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane;2-ethoxy-N-methylethanamine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane;2-ethoxy-N-methylethanamine is CC.CCOCCNC.COCc1ccn2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane;2-ethoxy-N-methylethanamine?

The InChIKey is FSHGAPMVRWQENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O2.C5H13NO.C2H6/c1-28-12-15-7-8-27-20(15)21(24-13-25-27)26-17-5-6-19(18(22)10-17)29-11-14-3-2-4-16(23)9-14;1-3-7-5-4-6-2;1-2/h2-10,13H,11-12H2,1H3,(H,24,25,26);6H,3-5H2,1-2H3;1-2H3.

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane;2-ethoxy-N-methylethanamine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane;2-ethoxy-N-methylethanamine has a molecular weight of 546.09 g/mol, XLogP of 6.26, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane;2-ethoxy-N-methylethanamine is sourced from PubChem (CID 143077837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).