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

C32H33FN4O5 — CID 118069803

IUPACmethyl (2S,4R)-1-[3-[[5-[4-[4-(2-fluoro-5-methylphenyl)phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1CCCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(-c4cc(C)ccc4F)cc3)ccn2)c1
InChIInChI=1S/C32H33FN4O5/c1-20-4-9-27(33)26(14-20)21-5-7-24(8-6-21)42-25-10-12-34-29(17-25)28-15-22(18-36-28)31(39)35-11-3-13-37-19-23(38)16-30(37)32(40)41-2/h4-10,12,14-15,17-18,23,30,36,38H,3,11,13,16,19H2,1-2H3,(H,35,39)/t23-,30+/m1/s1
InChIKeyUEFKGOLJFDIGLS-DJUQAAIZSA-N
MW572.64 g/mol
LogP4.71
Rot. Bonds10

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

methyl (2S,4R)-1-[3-[[5-[4-[4-(2-fluoro-5-methylphenyl)phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 118069803) has the molecular formula C32H33FN4O5 and a molecular weight of 572.64 g/mol. Its IUPAC name is methyl (2S,4R)-1-[3-[[5-[4-[4-(2-fluoro-5-methylphenyl)phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[3-[[5-[4-[4-(2-fluoro-5-methylphenyl)phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID118069803
Molecular FormulaC32H33FN4O5
Molecular Weight572.64 g/mol
Exact Mass572.24
IUPAC Namemethyl (2S,4R)-1-[3-[[5-[4-[4-(2-fluoro-5-methylphenyl)phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1CCCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(-c4cc(C)ccc4F)cc3)ccn2)c1
InChIInChI=1S/C32H33FN4O5/c1-20-4-9-27(33)26(14-20)21-5-7-24(8-6-21)42-25-10-12-34-29(17-25)28-15-22(18-36-28)31(39)35-11-3-13-37-19-23(38)16-30(37)32(40)41-2/h4-10,12,14-15,17-18,23,30,36,38H,3,11,13,16,19H2,1-2H3,(H,35,39)/t23-,30+/m1/s1
InChIKeyUEFKGOLJFDIGLS-DJUQAAIZSA-N
XLogP4.71
TPSA116.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.64
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S,4R)-1-[3-[[5-[4-[4-(2-fluoro-5-methylphenyl)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 (2S,4R)-1-[3-[[5-[4-[4-(2-fluoro-5-methylphenyl)phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[3-[[5-[4-[4-(2-fluoro-5-methylphenyl)phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate (CID 118069803) is methyl (2S,4R)-1-[3-[[5-[4-[4-(2-fluoro-5-methylphenyl)phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[3-[[5-[4-[4-(2-fluoro-5-methylphenyl)phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[3-[[5-[4-[4-(2-fluoro-5-methylphenyl)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(-c4cc(C)ccc4F)cc3)ccn2)c1.
What is the InChIKey of methyl (2S,4R)-1-[3-[[5-[4-[4-(2-fluoro-5-methylphenyl)phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is UEFKGOLJFDIGLS-DJUQAAIZSA-N. The full InChI is InChI=1S/C32H33FN4O5/c1-20-4-9-27(33)26(14-20)21-5-7-24(8-6-21)42-25-10-12-34-29(17-25)28-15-22(18-36-28)31(39)35-11-3-13-37-19-23(38)16-30(37)32(40)41-2/h4-10,12,14-15,17-18,23,30,36,38H,3,11,13,16,19H2,1-2H3,(H,35,39)/t23-,30+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[3-[[5-[4-[4-(2-fluoro-5-methylphenyl)phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[3-[[5-[4-[4-(2-fluoro-5-methylphenyl)phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 572.64 g/mol, XLogP of 4.71, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[3-[[5-[4-[4-(2-fluoro-5-methylphenyl)phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 118069803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).