N-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine

C29H29FN6O2 — CID 166557579

About N-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine

N-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine (PubChem CID 166557579) has the molecular formula C29H29FN6O2 and a molecular weight of 512.59 g/mol. Its IUPAC name is N-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine.

Molecular Properties

• Compound Name: N-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine
• PubChem CID: 166557579
• Molecular Formula: C29H29FN6O2
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.23
• IUPAC Name: N-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine
• SMILES: COCCNCc1cc(C)c2oc(-c3cc(-c4ccc(F)cc4-c4nncn4C)cc(C4CC4)n3)nc2c1
• InChI: InChI=1S/C29H29FN6O2/c1-17-10-18(15-31-8-9-37-3)11-25-27(17)38-29(34-25)26-13-20(12-24(33-26)19-4-5-19)22-7-6-21(30)14-23(22)28-35-32-16-36(28)2/h6-7,10-14,16,19,31H,4-5,8-9,15H2,1-3H3
• InChIKey: NSMSQBGVEGLXGN-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 90.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
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-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine?

The IUPAC name of N-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine (CID 166557579) is N-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine.

What is the SMILES notation for N-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine?

The canonical SMILES for N-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine is COCCNCc1cc(C)c2oc(-c3cc(-c4ccc(F)cc4-c4nncn4C)cc(C4CC4)n3)nc2c1.

What is the InChIKey of N-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine?

The InChIKey is NSMSQBGVEGLXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O2/c1-17-10-18(15-31-8-9-37-3)11-25-27(17)38-29(34-25)26-13-20(12-24(33-26)19-4-5-19)22-7-6-21(30)14-23(22)28-35-32-16-36(28)2/h6-7,10-14,16,19,31H,4-5,8-9,15H2,1-3H3.

What are the key properties of N-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine?

N-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine has a molecular weight of 512.59 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 166557579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).