(2R)-2-[4-fluoro-5-[5-fluoro-2-(oxolan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide

C28H28F3N5O5 — CID 170245873

About (2R)-2-[4-fluoro-5-[5-fluoro-2-(oxolan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide

(2R)-2-[4-fluoro-5-[5-fluoro-2-(oxolan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (PubChem CID 170245873) has the molecular formula C28H28F3N5O5 and a molecular weight of 571.56 g/mol. Its IUPAC name is (2R)-2-[4-fluoro-5-[5-fluoro-2-(oxolan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[4-fluoro-5-[5-fluoro-2-(oxolan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
• PubChem CID: 170245873
• Molecular Formula: C28H28F3N5O5
• Molecular Weight: 571.56 g/mol
• Exact Mass: 571.20
• IUPAC Name: (2R)-2-[4-fluoro-5-[5-fluoro-2-(oxolan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
• SMILES: COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOC5)ncc4F)c(F)c3C2=O)c1
• InChI: InChI=1S/C28H28F3N5O5/c1-14(26(38)34-22(12-37)16-7-17(29)9-19(8-16)40-2)36-11-15-3-4-20(24(31)23(15)27(36)39)25-21(30)10-32-28(35-25)33-18-5-6-41-13-18/h3-4,7-10,14,18,22,37H,5-6,11-13H2,1-2H3,(H,34,38)(H,32,33,35)/t14-,18?,22-/m1/s1
• InChIKey: NJUXZQDXJOVKHQ-LLJKNRFYSA-N
• XLogP: 2.96
• TPSA: 125.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.56
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-fluoro-5-[5-fluoro-2-(oxolan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?

The IUPAC name of (2R)-2-[4-fluoro-5-[5-fluoro-2-(oxolan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (CID 170245873) is (2R)-2-[4-fluoro-5-[5-fluoro-2-(oxolan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide.

What is the SMILES notation for (2R)-2-[4-fluoro-5-[5-fluoro-2-(oxolan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?

The canonical SMILES for (2R)-2-[4-fluoro-5-[5-fluoro-2-(oxolan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide is COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOC5)ncc4F)c(F)c3C2=O)c1.

What is the InChIKey of (2R)-2-[4-fluoro-5-[5-fluoro-2-(oxolan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?

The InChIKey is NJUXZQDXJOVKHQ-LLJKNRFYSA-N. The full InChI is InChI=1S/C28H28F3N5O5/c1-14(26(38)34-22(12-37)16-7-17(29)9-19(8-16)40-2)36-11-15-3-4-20(24(31)23(15)27(36)39)25-21(30)10-32-28(35-25)33-18-5-6-41-13-18/h3-4,7-10,14,18,22,37H,5-6,11-13H2,1-2H3,(H,34,38)(H,32,33,35)/t14-,18?,22-/m1/s1.

What are the key properties of (2R)-2-[4-fluoro-5-[5-fluoro-2-(oxolan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?

(2R)-2-[4-fluoro-5-[5-fluoro-2-(oxolan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide has a molecular weight of 571.56 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-fluoro-5-[5-fluoro-2-(oxolan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide is sourced from PubChem (CID 170245873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).