5-chloro-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1-methylpyrazole-4-carboxamide

C22H27ClFN5O4 — CID 142501121

About 5-chloro-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1-methylpyrazole-4-carboxamide

5-chloro-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 142501121) has the molecular formula C22H27ClFN5O4 and a molecular weight of 479.94 g/mol. Its IUPAC name is 5-chloro-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1-methylpyrazole-4-carboxamide
• PubChem CID: 142501121
• Molecular Formula: C22H27ClFN5O4
• Molecular Weight: 479.94 g/mol
• Exact Mass: 479.17
• IUPAC Name: 5-chloro-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1-methylpyrazole-4-carboxamide
• SMILES: Cn1ncc(C(=O)Nc2cc3c(cc2N2CCOCC2)C(=O)N(C[C@@H](F)C(C)(C)O)C3)c1Cl
• InChI: InChI=1S/C22H27ClFN5O4/c1-22(2,32)18(24)12-29-11-13-8-16(26-20(30)15-10-25-27(3)19(15)23)17(9-14(13)21(29)31)28-4-6-33-7-5-28/h8-10,18,32H,4-7,11-12H2,1-3H3,(H,26,30)/t18-/m1/s1
• InChIKey: QRCYMPGRBGTQOS-GOSISDBHSA-N
• XLogP: 2.23
• TPSA: 99.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.94
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1-methylpyrazole-4-carboxamide?

The IUPAC name of 5-chloro-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1-methylpyrazole-4-carboxamide (CID 142501121) is 5-chloro-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1-methylpyrazole-4-carboxamide.

What is the SMILES notation for 5-chloro-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1-methylpyrazole-4-carboxamide?

The canonical SMILES for 5-chloro-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1-methylpyrazole-4-carboxamide is Cn1ncc(C(=O)Nc2cc3c(cc2N2CCOCC2)C(=O)N(C[C@@H](F)C(C)(C)O)C3)c1Cl.

What is the InChIKey of 5-chloro-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1-methylpyrazole-4-carboxamide?

The InChIKey is QRCYMPGRBGTQOS-GOSISDBHSA-N. The full InChI is InChI=1S/C22H27ClFN5O4/c1-22(2,32)18(24)12-29-11-13-8-16(26-20(30)15-10-25-27(3)19(15)23)17(9-14(13)21(29)31)28-4-6-33-7-5-28/h8-10,18,32H,4-7,11-12H2,1-3H3,(H,26,30)/t18-/m1/s1.

What are the key properties of 5-chloro-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1-methylpyrazole-4-carboxamide?

5-chloro-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 479.94 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 142501121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).