methyl (2R,4S)-1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate

C33H35FN6O6 — CID 71293522

About methyl (2R,4S)-1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2R,4S)-1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 71293522) has the molecular formula C33H35FN6O6 and a molecular weight of 630.68 g/mol. Its IUPAC name is methyl (2R,4S)-1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,4S)-1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate
• PubChem CID: 71293522
• Molecular Formula: C33H35FN6O6
• Molecular Weight: 630.68 g/mol
• Exact Mass: 630.26
• IUPAC Name: methyl (2R,4S)-1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@H]1C[C@H](O)CN1CCCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)ccn2)c1
• InChI: InChI=1S/C33H35FN6O6/c1-20-4-9-26(34)27(14-20)39-33(44)38-22-5-7-24(8-6-22)46-25-10-12-35-29(17-25)28-15-21(18-37-28)31(42)36-11-3-13-40-19-23(41)16-30(40)32(43)45-2/h4-10,12,14-15,17-18,23,30,37,41H,3,11,13,16,19H2,1-2H3,(H,36,42)(H2,38,39,44)/t23-,30+/m0/s1
• InChIKey: QWDHJVZQLSROCZ-YUDQIZAISA-N
• XLogP: 4.69
• TPSA: 157.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.68
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate?

The IUPAC name of methyl (2R,4S)-1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate (CID 71293522) is methyl (2R,4S)-1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2R,4S)-1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2R,4S)-1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@H]1C[C@H](O)CN1CCCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)ccn2)c1.

What is the InChIKey of methyl (2R,4S)-1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate?

The InChIKey is QWDHJVZQLSROCZ-YUDQIZAISA-N. The full InChI is InChI=1S/C33H35FN6O6/c1-20-4-9-26(34)27(14-20)39-33(44)38-22-5-7-24(8-6-22)46-25-10-12-35-29(17-25)28-15-21(18-37-28)31(42)36-11-3-13-40-19-23(41)16-30(40)32(43)45-2/h4-10,12,14-15,17-18,23,30,37,41H,3,11,13,16,19H2,1-2H3,(H,36,42)(H2,38,39,44)/t23-,30+/m0/s1.

What are the key properties of methyl (2R,4S)-1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate?

methyl (2R,4S)-1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 630.68 g/mol, XLogP of 4.69, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,4S)-1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 71293522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).