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

C33H35FN6O5 — CID 51000882

IUPACmethyl 1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1CCCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)ccn2)c1
InChIInChI=1S/C33H35FN6O5/c1-21-6-11-26(34)27(17-21)39-33(43)38-23-7-9-24(10-8-23)45-25-12-14-35-29(19-25)28-18-22(20-37-28)31(41)36-13-4-16-40-15-3-5-30(40)32(42)44-2/h6-12,14,17-20,30,37H,3-5,13,15-16H2,1-2H3,(H,36,41)(H2,38,39,43)
InChIKeyAXKWBZSPHKLLMP-UHFFFAOYSA-N
MW614.68 g/mol
LogP5.72
Rot. Bonds11

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

methyl 1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate (PubChem CID 51000882) has the molecular formula C33H35FN6O5 and a molecular weight of 614.68 g/mol. Its IUPAC name is methyl 1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate
PubChem CID51000882
Molecular FormulaC33H35FN6O5
Molecular Weight614.68 g/mol
Exact Mass614.27
IUPAC Namemethyl 1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1CCCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)ccn2)c1
InChIInChI=1S/C33H35FN6O5/c1-21-6-11-26(34)27(17-21)39-33(43)38-23-7-9-24(10-8-23)45-25-12-14-35-29(19-25)28-18-22(20-37-28)31(41)36-13-4-16-40-15-3-5-30(40)32(42)44-2/h6-12,14,17-20,30,37H,3-5,13,15-16H2,1-2H3,(H,36,41)(H2,38,39,43)
InChIKeyAXKWBZSPHKLLMP-UHFFFAOYSA-N
XLogP5.72
TPSA137.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.68
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate (CID 51000882) is methyl 1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1CCCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)ccn2)c1.
What is the InChIKey of methyl 1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate?
The InChIKey is AXKWBZSPHKLLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O5/c1-21-6-11-26(34)27(17-21)39-33(43)38-23-7-9-24(10-8-23)45-25-12-14-35-29(19-25)28-18-22(20-37-28)31(41)36-13-4-16-40-15-3-5-30(40)32(42)44-2/h6-12,14,17-20,30,37H,3-5,13,15-16H2,1-2H3,(H,36,41)(H2,38,39,43).
What are the key properties of methyl 1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate?
methyl 1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate has a molecular weight of 614.68 g/mol, XLogP of 5.72, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 51000882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).