[(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone

C25H20FN5O2 — CID 42460613

About [(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone

[(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone (PubChem CID 42460613) has the molecular formula C25H20FN5O2 and a molecular weight of 441.47 g/mol. Its IUPAC name is [(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone.

Molecular Properties

• Compound Name: [(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
• PubChem CID: 42460613
• Molecular Formula: C25H20FN5O2
• Molecular Weight: 441.47 g/mol
• Exact Mass: 441.16
• IUPAC Name: [(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
• SMILES: COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc3ncccn3n2)c(F)c1
• InChI: InChI=1S/C25H20FN5O2/c1-33-15-7-8-18(19(26)13-15)24-23-17(16-5-2-3-6-20(16)28-23)9-12-30(24)25(32)21-14-22-27-10-4-11-31(22)29-21/h2-8,10-11,13-14,24,28H,9,12H2,1H3/t24-/m1/s1
• InChIKey: ZHAHLWWSJCREDB-XMMPIXPASA-N
• XLogP: 4.15
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.47
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone?

The IUPAC name of [(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone (CID 42460613) is [(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone.

What is the SMILES notation for [(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone?

The canonical SMILES for [(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone is COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc3ncccn3n2)c(F)c1.

What is the InChIKey of [(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone?

The InChIKey is ZHAHLWWSJCREDB-XMMPIXPASA-N. The full InChI is InChI=1S/C25H20FN5O2/c1-33-15-7-8-18(19(26)13-15)24-23-17(16-5-2-3-6-20(16)28-23)9-12-30(24)25(32)21-14-22-27-10-4-11-31(22)29-21/h2-8,10-11,13-14,24,28H,9,12H2,1H3/t24-/m1/s1.

What are the key properties of [(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone?

[(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone has a molecular weight of 441.47 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone is sourced from PubChem (CID 42460613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).