(2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]propanamide

C26H24ClFN8O3 — CID 129078240

About (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]propanamide

(2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]propanamide (PubChem CID 129078240) has the molecular formula C26H24ClFN8O3 and a molecular weight of 550.98 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]propanamide
• PubChem CID: 129078240
• Molecular Formula: C26H24ClFN8O3
• Molecular Weight: 550.98 g/mol
• Exact Mass: 550.16
• IUPAC Name: (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]propanamide
• SMILES: C[C@H](C(=O)N[C@H](CO)c1cccc(F)c1)N1Cc2ccc(-c3nc(Nc4cnn(C)n4)ncc3Cl)cc2C1=O
• InChI: InChI=1S/C26H24ClFN8O3/c1-14(24(38)31-21(13-37)15-4-3-5-18(28)8-15)36-12-17-7-6-16(9-19(17)25(36)39)23-20(27)10-29-26(33-23)32-22-11-30-35(2)34-22/h3-11,14,21,37H,12-13H2,1-2H3,(H,31,38)(H,29,32,33,34)/t14-,21-/m1/s1
• InChIKey: HHOGIIOVMWFEIW-SPLOXXLWSA-N
• XLogP: 3.00
• TPSA: 138.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.98
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]propanamide?

The IUPAC name of (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]propanamide (CID 129078240) is (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]propanamide.

What is the SMILES notation for (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]propanamide?

The canonical SMILES for (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]propanamide is C[C@H](C(=O)N[C@H](CO)c1cccc(F)c1)N1Cc2ccc(-c3nc(Nc4cnn(C)n4)ncc3Cl)cc2C1=O.

What is the InChIKey of (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]propanamide?

The InChIKey is HHOGIIOVMWFEIW-SPLOXXLWSA-N. The full InChI is InChI=1S/C26H24ClFN8O3/c1-14(24(38)31-21(13-37)15-4-3-5-18(28)8-15)36-12-17-7-6-16(9-19(17)25(36)39)23-20(27)10-29-26(33-23)32-22-11-30-35(2)34-22/h3-11,14,21,37H,12-13H2,1-2H3,(H,31,38)(H,29,32,33,34)/t14-,21-/m1/s1.

What are the key properties of (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]propanamide?

(2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]propanamide has a molecular weight of 550.98 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]propanamide is sourced from PubChem (CID 129078240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).