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

C33H34F2N6O6 — CID 78051932

IUPACmethyl 1-[3-[[5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1CCCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)c(F)c3)ccn2)c1
InChIInChI=1S/C33H34F2N6O6/c1-19-4-6-24(34)27(12-19)40-33(45)39-26-7-5-22(15-25(26)35)47-23-8-10-36-29(16-23)28-13-20(17-38-28)31(43)37-9-3-11-41-18-21(42)14-30(41)32(44)46-2/h4-8,10,12-13,15-17,21,30,38,42H,3,9,11,14,18H2,1-2H3,(H,37,43)(H2,39,40,45)
InChIKeySGLFMPMRRQWJOJ-UHFFFAOYSA-N
MW648.67 g/mol
LogP4.83
Rot. Bonds11

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

methyl 1-[3-[[5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 78051932) has the molecular formula C33H34F2N6O6 and a molecular weight of 648.67 g/mol. Its IUPAC name is methyl 1-[3-[[5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[[5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID78051932
Molecular FormulaC33H34F2N6O6
Molecular Weight648.67 g/mol
Exact Mass648.25
IUPAC Namemethyl 1-[3-[[5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1CCCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)c(F)c3)ccn2)c1
InChIInChI=1S/C33H34F2N6O6/c1-19-4-6-24(34)27(12-19)40-33(45)39-26-7-5-22(15-25(26)35)47-23-8-10-36-29(16-23)28-13-20(17-38-28)31(43)37-9-3-11-41-18-21(42)14-30(41)32(44)46-2/h4-8,10,12-13,15-17,21,30,38,42H,3,9,11,14,18H2,1-2H3,(H,37,43)(H2,39,40,45)
InChIKeySGLFMPMRRQWJOJ-UHFFFAOYSA-N
XLogP4.83
TPSA157.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.67
LogP ≤ 54.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[[5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[3-[[5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate (CID 78051932) is methyl 1-[3-[[5-[4-[3-fluoro-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 1-[3-[[5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[3-[[5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)C1CC(O)CN1CCCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)c(F)c3)ccn2)c1.
What is the InChIKey of methyl 1-[3-[[5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is SGLFMPMRRQWJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N6O6/c1-19-4-6-24(34)27(12-19)40-33(45)39-26-7-5-22(15-25(26)35)47-23-8-10-36-29(16-23)28-13-20(17-38-28)31(43)37-9-3-11-41-18-21(42)14-30(41)32(44)46-2/h4-8,10,12-13,15-17,21,30,38,42H,3,9,11,14,18H2,1-2H3,(H,37,43)(H2,39,40,45).
What are the key properties of methyl 1-[3-[[5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl 1-[3-[[5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 648.67 g/mol, XLogP of 4.83, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[[5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 78051932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).