[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-[4-(1-methylindol-5-yl)piperazin-1-yl]methanone

C29H33FN6O5 — CID 168833259

About [(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-[4-(1-methylindol-5-yl)piperazin-1-yl]methanone

[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-[4-(1-methylindol-5-yl)piperazin-1-yl]methanone (PubChem CID 168833259) has the molecular formula C29H33FN6O5 and a molecular weight of 564.62 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-[4-(1-methylindol-5-yl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-[4-(1-methylindol-5-yl)piperazin-1-yl]methanone
• PubChem CID: 168833259
• Molecular Formula: C29H33FN6O5
• Molecular Weight: 564.62 g/mol
• Exact Mass: 564.25
• IUPAC Name: [(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-[4-(1-methylindol-5-yl)piperazin-1-yl]methanone
• SMILES: CO[C@@H]1[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N1CCN(c2ccc3c(ccn3C)c2)CC1
• InChI: InChI=1S/C29H33FN6O5/c1-33-9-8-19-15-21(6-7-23(19)33)34-10-12-35(13-11-34)29(39)28-27(40-2)25(26(38)24(17-37)41-28)36-16-22(31-32-36)18-4-3-5-20(30)14-18/h3-9,14-16,24-28,37-38H,10-13,17H2,1-2H3/t24-,25+,26+,27-,28-/m1/s1
• InChIKey: WGKDHBPQRCGKMG-QBROEMLDSA-N
• XLogP: 1.60
• TPSA: 118.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.62
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-[4-(1-methylindol-5-yl)piperazin-1-yl]methanone?

The IUPAC name of [(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-[4-(1-methylindol-5-yl)piperazin-1-yl]methanone (CID 168833259) is [(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-[4-(1-methylindol-5-yl)piperazin-1-yl]methanone.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-[4-(1-methylindol-5-yl)piperazin-1-yl]methanone?

The canonical SMILES for [(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-[4-(1-methylindol-5-yl)piperazin-1-yl]methanone is CO[C@@H]1[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N1CCN(c2ccc3c(ccn3C)c2)CC1.

What is the InChIKey of [(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-[4-(1-methylindol-5-yl)piperazin-1-yl]methanone?

The InChIKey is WGKDHBPQRCGKMG-QBROEMLDSA-N. The full InChI is InChI=1S/C29H33FN6O5/c1-33-9-8-19-15-21(6-7-23(19)33)34-10-12-35(13-11-34)29(39)28-27(40-2)25(26(38)24(17-37)41-28)36-16-22(31-32-36)18-4-3-5-20(30)14-18/h3-9,14-16,24-28,37-38H,10-13,17H2,1-2H3/t24-,25+,26+,27-,28-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-[4-(1-methylindol-5-yl)piperazin-1-yl]methanone?

[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-[4-(1-methylindol-5-yl)piperazin-1-yl]methanone has a molecular weight of 564.62 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-[4-(1-methylindol-5-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 168833259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).