(2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-[3-nitro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide

C24H19ClF4N6O6 — CID 87582595

About (2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-[3-nitro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide

(2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-[3-nitro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide (PubChem CID 87582595) has the molecular formula C24H19ClF4N6O6 and a molecular weight of 598.90 g/mol. Its IUPAC name is (2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-[3-nitro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-[3-nitro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
• PubChem CID: 87582595
• Molecular Formula: C24H19ClF4N6O6
• Molecular Weight: 598.90 g/mol
• Exact Mass: 598.10
• IUPAC Name: (2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-[3-nitro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
• SMILES: CO[C@@H]1C[C@H](C(=O)Nc2ccc(-n3cc(C(F)(F)F)cc([N+](=O)[O-])c3=O)cc2F)N(C(=O)Nc2ccc(Cl)cn2)C1
• InChI: InChI=1S/C24H19ClF4N6O6/c1-41-15-8-18(34(11-15)23(38)32-20-5-2-13(25)9-30-20)21(36)31-17-4-3-14(7-16(17)26)33-10-12(24(27,28)29)6-19(22(33)37)35(39)40/h2-7,9-10,15,18H,8,11H2,1H3,(H,31,36)(H,30,32,38)/t15-,18-/m1/s1
• InChIKey: XFGHGTDOHXGUGW-CRAIPNDOSA-N
• XLogP: 4.21
• TPSA: 148.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.90
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-[3-nitro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide?

The IUPAC name of (2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-[3-nitro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide (CID 87582595) is (2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-[3-nitro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide.

What is the SMILES notation for (2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-[3-nitro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide?

The canonical SMILES for (2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-[3-nitro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide is CO[C@@H]1C[C@H](C(=O)Nc2ccc(-n3cc(C(F)(F)F)cc([N+](=O)[O-])c3=O)cc2F)N(C(=O)Nc2ccc(Cl)cn2)C1.

What is the InChIKey of (2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-[3-nitro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide?

The InChIKey is XFGHGTDOHXGUGW-CRAIPNDOSA-N. The full InChI is InChI=1S/C24H19ClF4N6O6/c1-41-15-8-18(34(11-15)23(38)32-20-5-2-13(25)9-30-20)21(36)31-17-4-3-14(7-16(17)26)33-10-12(24(27,28)29)6-19(22(33)37)35(39)40/h2-7,9-10,15,18H,8,11H2,1H3,(H,31,36)(H,30,32,38)/t15-,18-/m1/s1.

What are the key properties of (2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-[3-nitro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide?

(2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-[3-nitro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide has a molecular weight of 598.90 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-[3-nitro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 87582595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).