[3-[[2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylmethyl)pyrimidin-5-yl]oxymethyl]oxetan-3-yl]methanol

C29H26FN5O3 — CID 160909474

About [3-[[2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylmethyl)pyrimidin-5-yl]oxymethyl]oxetan-3-yl]methanol

[3-[[2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylmethyl)pyrimidin-5-yl]oxymethyl]oxetan-3-yl]methanol (PubChem CID 160909474) has the molecular formula C29H26FN5O3 and a molecular weight of 511.56 g/mol. Its IUPAC name is [3-[[2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylmethyl)pyrimidin-5-yl]oxymethyl]oxetan-3-yl]methanol.

Molecular Properties

• Compound Name: [3-[[2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylmethyl)pyrimidin-5-yl]oxymethyl]oxetan-3-yl]methanol
• PubChem CID: 160909474
• Molecular Formula: C29H26FN5O3
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.20
• IUPAC Name: [3-[[2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylmethyl)pyrimidin-5-yl]oxymethyl]oxetan-3-yl]methanol
• SMILES: OCC1(COc2cnc(-c3nn(Cc4ccccc4F)c4ccccc34)nc2Cc2ccncc2)COC1
• InChI: InChI=1S/C29H26FN5O3/c30-23-7-3-1-5-21(23)15-35-25-8-4-2-6-22(25)27(34-35)28-32-14-26(38-19-29(16-36)17-37-18-29)24(33-28)13-20-9-11-31-12-10-20/h1-12,14,36H,13,15-19H2
• InChIKey: SQOUKNXWFOJVRN-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 95.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylmethyl)pyrimidin-5-yl]oxymethyl]oxetan-3-yl]methanol?

The IUPAC name of [3-[[2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylmethyl)pyrimidin-5-yl]oxymethyl]oxetan-3-yl]methanol (CID 160909474) is [3-[[2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylmethyl)pyrimidin-5-yl]oxymethyl]oxetan-3-yl]methanol.

What is the SMILES notation for [3-[[2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylmethyl)pyrimidin-5-yl]oxymethyl]oxetan-3-yl]methanol?

The canonical SMILES for [3-[[2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylmethyl)pyrimidin-5-yl]oxymethyl]oxetan-3-yl]methanol is OCC1(COc2cnc(-c3nn(Cc4ccccc4F)c4ccccc34)nc2Cc2ccncc2)COC1.

What is the InChIKey of [3-[[2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylmethyl)pyrimidin-5-yl]oxymethyl]oxetan-3-yl]methanol?

The InChIKey is SQOUKNXWFOJVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O3/c30-23-7-3-1-5-21(23)15-35-25-8-4-2-6-22(25)27(34-35)28-32-14-26(38-19-29(16-36)17-37-18-29)24(33-28)13-20-9-11-31-12-10-20/h1-12,14,36H,13,15-19H2.

What are the key properties of [3-[[2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylmethyl)pyrimidin-5-yl]oxymethyl]oxetan-3-yl]methanol?

[3-[[2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylmethyl)pyrimidin-5-yl]oxymethyl]oxetan-3-yl]methanol has a molecular weight of 511.56 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylmethyl)pyrimidin-5-yl]oxymethyl]oxetan-3-yl]methanol is sourced from PubChem (CID 160909474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).