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

C31H32FN5O6 — CID 71293676

IUPACmethyl 1-[3-[[5-[4-[4-fluoro-3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1CCCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(F)c(NC(=O)c4occc4C)c3)ccn2)c1
InChIInChI=1S/C31H32FN5O6/c1-19-9-14-42-28(19)30(39)36-24-16-21(6-7-23(24)32)43-22-8-11-33-26(17-22)25-15-20(18-35-25)29(38)34-10-4-13-37-12-3-5-27(37)31(40)41-2/h6-9,11,14-18,27,35H,3-5,10,12-13H2,1-2H3,(H,34,38)(H,36,39)
InChIKeyWAVQLSQWBKPCTF-UHFFFAOYSA-N
MW589.62 g/mol
LogP4.92
Rot. Bonds11

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

methyl 1-[3-[[5-[4-[4-fluoro-3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate (PubChem CID 71293676) has the molecular formula C31H32FN5O6 and a molecular weight of 589.62 g/mol. Its IUPAC name is methyl 1-[3-[[5-[4-[4-fluoro-3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[[5-[4-[4-fluoro-3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate
PubChem CID71293676
Molecular FormulaC31H32FN5O6
Molecular Weight589.62 g/mol
Exact Mass589.23
IUPAC Namemethyl 1-[3-[[5-[4-[4-fluoro-3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1CCCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(F)c(NC(=O)c4occc4C)c3)ccn2)c1
InChIInChI=1S/C31H32FN5O6/c1-19-9-14-42-28(19)30(39)36-24-16-21(6-7-23(24)32)43-22-8-11-33-26(17-22)25-15-20(18-35-25)29(38)34-10-4-13-37-12-3-5-27(37)31(40)41-2/h6-9,11,14-18,27,35H,3-5,10,12-13H2,1-2H3,(H,34,38)(H,36,39)
InChIKeyWAVQLSQWBKPCTF-UHFFFAOYSA-N
XLogP4.92
TPSA138.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.62
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 1-[3-[[5-[4-[4-fluoro-3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[[5-[4-[4-fluoro-3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[3-[[5-[4-[4-fluoro-3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate (CID 71293676) is methyl 1-[3-[[5-[4-[4-fluoro-3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[3-[[5-[4-[4-fluoro-3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[3-[[5-[4-[4-fluoro-3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1CCCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(F)c(NC(=O)c4occc4C)c3)ccn2)c1.
What is the InChIKey of methyl 1-[3-[[5-[4-[4-fluoro-3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate?
The InChIKey is WAVQLSQWBKPCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O6/c1-19-9-14-42-28(19)30(39)36-24-16-21(6-7-23(24)32)43-22-8-11-33-26(17-22)25-15-20(18-35-25)29(38)34-10-4-13-37-12-3-5-27(37)31(40)41-2/h6-9,11,14-18,27,35H,3-5,10,12-13H2,1-2H3,(H,34,38)(H,36,39).
What are the key properties of methyl 1-[3-[[5-[4-[4-fluoro-3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate?
methyl 1-[3-[[5-[4-[4-fluoro-3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate has a molecular weight of 589.62 g/mol, XLogP of 4.92, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[[5-[4-[4-fluoro-3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 71293676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).