methyl 1-[3-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate

C33H33F2N5O5 — CID 123706646

About methyl 1-[3-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate

methyl 1-[3-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate (PubChem CID 123706646) has the molecular formula C33H33F2N5O5 and a molecular weight of 617.65 g/mol. Its IUPAC name is methyl 1-[3-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[3-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate
• PubChem CID: 123706646
• Molecular Formula: C33H33F2N5O5
• Molecular Weight: 617.65 g/mol
• Exact Mass: 617.24
• IUPAC Name: methyl 1-[3-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate
• SMILES: COC(=O)C1CCCN1CCCNC(=O)c1c[nH]c(-c2cc(Oc3cc(C(=O)Nc4cc(C)ccc4F)ccc3F)ccn2)c1
• InChI: InChI=1S/C33H33F2N5O5/c1-20-6-8-24(34)26(15-20)39-32(42)21-7-9-25(35)30(17-21)45-23-10-12-36-28(18-23)27-16-22(19-38-27)31(41)37-11-4-14-40-13-3-5-29(40)33(43)44-2/h6-10,12,15-19,29,38H,3-5,11,13-14H2,1-2H3,(H,37,41)(H,39,42)
• InChIKey: DZTMQSNZJGBPAX-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 125.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.65
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 1-[3-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate (CID 123706646) is methyl 1-[3-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate.

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

The canonical SMILES for methyl 1-[3-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1CCCNC(=O)c1c[nH]c(-c2cc(Oc3cc(C(=O)Nc4cc(C)ccc4F)ccc3F)ccn2)c1.

What is the InChIKey of methyl 1-[3-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate?

The InChIKey is DZTMQSNZJGBPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N5O5/c1-20-6-8-24(34)26(15-20)39-32(42)21-7-9-25(35)30(17-21)45-23-10-12-36-28(18-23)27-16-22(19-38-27)31(41)37-11-4-14-40-13-3-5-29(40)33(43)44-2/h6-10,12,15-19,29,38H,3-5,11,13-14H2,1-2H3,(H,37,41)(H,39,42).

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

methyl 1-[3-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate has a molecular weight of 617.65 g/mol, XLogP of 5.47, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[3-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 123706646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).