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

C32H33FN6O5 — CID 51001201

IUPACmethyl (2S)-1-[2-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1CCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)ccn2)c1
InChIInChI=1S/C32H33FN6O5/c1-20-5-10-25(33)26(16-20)38-32(42)37-22-6-8-23(9-7-22)44-24-11-12-34-28(18-24)27-17-21(19-36-27)30(40)35-13-15-39-14-3-4-29(39)31(41)43-2/h5-12,16-19,29,36H,3-4,13-15H2,1-2H3,(H,35,40)(H2,37,38,42)/t29-/m0/s1
InChIKeyYYWASWTZUARRCQ-LJAQVGFWSA-N
MW600.65 g/mol
LogP5.33
Rot. Bonds10

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

methyl (2S)-1-[2-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate (PubChem CID 51001201) has the molecular formula C32H33FN6O5 and a molecular weight of 600.65 g/mol. Its IUPAC name is methyl (2S)-1-[2-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[2-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate
PubChem CID51001201
Molecular FormulaC32H33FN6O5
Molecular Weight600.65 g/mol
Exact Mass600.25
IUPAC Namemethyl (2S)-1-[2-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1CCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)ccn2)c1
InChIInChI=1S/C32H33FN6O5/c1-20-5-10-25(33)26(16-20)38-32(42)37-22-6-8-23(9-7-22)44-24-11-12-34-28(18-24)27-17-21(19-36-27)30(40)35-13-15-39-14-3-4-29(39)31(41)43-2/h5-12,16-19,29,36H,3-4,13-15H2,1-2H3,(H,35,40)(H2,37,38,42)/t29-/m0/s1
InChIKeyYYWASWTZUARRCQ-LJAQVGFWSA-N
XLogP5.33
TPSA137.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.65
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[2-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[2-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate (CID 51001201) is methyl (2S)-1-[2-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[2-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[2-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1CCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)ccn2)c1.
What is the InChIKey of methyl (2S)-1-[2-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate?
The InChIKey is YYWASWTZUARRCQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H33FN6O5/c1-20-5-10-25(33)26(16-20)38-32(42)37-22-6-8-23(9-7-22)44-24-11-12-34-28(18-24)27-17-21(19-36-27)30(40)35-13-15-39-14-3-4-29(39)31(41)43-2/h5-12,16-19,29,36H,3-4,13-15H2,1-2H3,(H,35,40)(H2,37,38,42)/t29-/m0/s1.
What are the key properties of methyl (2S)-1-[2-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[2-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate has a molecular weight of 600.65 g/mol, XLogP of 5.33, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[2-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 51001201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).