benzyl N-[(2R)-2-fluoro-3-[3-[6-(hydroxymethyl)pyrazin-2-yl]-1-(oxan-2-yl)indazol-5-yl]oxypropyl]carbamate

C28H30FN5O5 — CID 167524271

About benzyl N-[(2R)-2-fluoro-3-[3-[6-(hydroxymethyl)pyrazin-2-yl]-1-(oxan-2-yl)indazol-5-yl]oxypropyl]carbamate

benzyl N-[(2R)-2-fluoro-3-[3-[6-(hydroxymethyl)pyrazin-2-yl]-1-(oxan-2-yl)indazol-5-yl]oxypropyl]carbamate (PubChem CID 167524271) has the molecular formula C28H30FN5O5 and a molecular weight of 535.58 g/mol. Its IUPAC name is benzyl N-[(2R)-2-fluoro-3-[3-[6-(hydroxymethyl)pyrazin-2-yl]-1-(oxan-2-yl)indazol-5-yl]oxypropyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R)-2-fluoro-3-[3-[6-(hydroxymethyl)pyrazin-2-yl]-1-(oxan-2-yl)indazol-5-yl]oxypropyl]carbamate
• PubChem CID: 167524271
• Molecular Formula: C28H30FN5O5
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.22
• IUPAC Name: benzyl N-[(2R)-2-fluoro-3-[3-[6-(hydroxymethyl)pyrazin-2-yl]-1-(oxan-2-yl)indazol-5-yl]oxypropyl]carbamate
• SMILES: O=C(NC[C@@H](F)COc1ccc2c(c1)c(-c1cncc(CO)n1)nn2C1CCCCO1)OCc1ccccc1
• InChI: InChI=1S/C28H30FN5O5/c29-20(13-31-28(36)39-17-19-6-2-1-3-7-19)18-38-22-9-10-25-23(12-22)27(24-15-30-14-21(16-35)32-24)33-34(25)26-8-4-5-11-37-26/h1-3,6-7,9-10,12,14-15,20,26,35H,4-5,8,11,13,16-18H2,(H,31,36)/t20-,26?/m1/s1
• InChIKey: BOLKVNOKUHHNMG-TUHVGIAZSA-N
• XLogP: 4.33
• TPSA: 120.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-2-fluoro-3-[3-[6-(hydroxymethyl)pyrazin-2-yl]-1-(oxan-2-yl)indazol-5-yl]oxypropyl]carbamate?

The IUPAC name of benzyl N-[(2R)-2-fluoro-3-[3-[6-(hydroxymethyl)pyrazin-2-yl]-1-(oxan-2-yl)indazol-5-yl]oxypropyl]carbamate (CID 167524271) is benzyl N-[(2R)-2-fluoro-3-[3-[6-(hydroxymethyl)pyrazin-2-yl]-1-(oxan-2-yl)indazol-5-yl]oxypropyl]carbamate.

What is the SMILES notation for benzyl N-[(2R)-2-fluoro-3-[3-[6-(hydroxymethyl)pyrazin-2-yl]-1-(oxan-2-yl)indazol-5-yl]oxypropyl]carbamate?

The canonical SMILES for benzyl N-[(2R)-2-fluoro-3-[3-[6-(hydroxymethyl)pyrazin-2-yl]-1-(oxan-2-yl)indazol-5-yl]oxypropyl]carbamate is O=C(NC[C@@H](F)COc1ccc2c(c1)c(-c1cncc(CO)n1)nn2C1CCCCO1)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2R)-2-fluoro-3-[3-[6-(hydroxymethyl)pyrazin-2-yl]-1-(oxan-2-yl)indazol-5-yl]oxypropyl]carbamate?

The InChIKey is BOLKVNOKUHHNMG-TUHVGIAZSA-N. The full InChI is InChI=1S/C28H30FN5O5/c29-20(13-31-28(36)39-17-19-6-2-1-3-7-19)18-38-22-9-10-25-23(12-22)27(24-15-30-14-21(16-35)32-24)33-34(25)26-8-4-5-11-37-26/h1-3,6-7,9-10,12,14-15,20,26,35H,4-5,8,11,13,16-18H2,(H,31,36)/t20-,26?/m1/s1.

What are the key properties of benzyl N-[(2R)-2-fluoro-3-[3-[6-(hydroxymethyl)pyrazin-2-yl]-1-(oxan-2-yl)indazol-5-yl]oxypropyl]carbamate?

benzyl N-[(2R)-2-fluoro-3-[3-[6-(hydroxymethyl)pyrazin-2-yl]-1-(oxan-2-yl)indazol-5-yl]oxypropyl]carbamate has a molecular weight of 535.58 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R)-2-fluoro-3-[3-[6-(hydroxymethyl)pyrazin-2-yl]-1-(oxan-2-yl)indazol-5-yl]oxypropyl]carbamate is sourced from PubChem (CID 167524271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).