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

C28H26FN5O5 — CID 71293580

IUPACmethyl 3-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cccc(C)c4)c(F)c3)ccn2)c1
InChIInChI=1S/C28H26FN5O5/c1-17-4-3-5-19(12-17)33-28(37)34-23-7-6-20(14-22(23)29)39-21-8-10-30-25(15-21)24-13-18(16-32-24)27(36)31-11-9-26(35)38-2/h3-8,10,12-16,32H,9,11H2,1-2H3,(H,31,36)(H2,33,34,37)
InChIKeySTUHWMYQIVLTPR-UHFFFAOYSA-N
MW531.54 g/mol
LogP5.25
Rot. Bonds9

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

methyl 3-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoate (PubChem CID 71293580) has the molecular formula C28H26FN5O5 and a molecular weight of 531.54 g/mol. Its IUPAC name is methyl 3-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoate
PubChem CID71293580
Molecular FormulaC28H26FN5O5
Molecular Weight531.54 g/mol
Exact Mass531.19
IUPAC Namemethyl 3-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cccc(C)c4)c(F)c3)ccn2)c1
InChIInChI=1S/C28H26FN5O5/c1-17-4-3-5-19(12-17)33-28(37)34-23-7-6-20(14-22(23)29)39-21-8-10-30-25(15-21)24-13-18(16-32-24)27(36)31-11-9-26(35)38-2/h3-8,10,12-16,32H,9,11H2,1-2H3,(H,31,36)(H2,33,34,37)
InChIKeySTUHWMYQIVLTPR-UHFFFAOYSA-N
XLogP5.25
TPSA134.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.54
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl (2S)-2-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanedioate
CID 89436584
6-(ethylamino)-4-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-6-oxohexanoic acid
CID 123939095
methyl 3-[[5-[4-[2-fluoro-5-[2-(3-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoate
CID 147402819
N-(3,3-diethoxypropyl)-5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
CID 71542643
N-hydroxy-5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
CID 58167821
methyl 3-[methyl-[[5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-oxo-λ6-sulfanylidene]propanoate
CID 91663797
dimethyl 3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]hexanedioate
CID 123615696
5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-1H-pyrrole-3-carboxamide
CID 51001039
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
6-[[5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]hexanoic acid
CID 175274247
3-[[5-[4-[2-fluoro-5-[2-(3-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid
CID 147636637
4-[methyl-[[5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-oxo-λ6-sulfanylidene]butanoic acid
CID 123910439

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoate (CID 71293580) is methyl 3-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoate is COC(=O)CCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cccc(C)c4)c(F)c3)ccn2)c1.
What is the InChIKey of methyl 3-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoate?
The InChIKey is STUHWMYQIVLTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O5/c1-17-4-3-5-19(12-17)33-28(37)34-23-7-6-20(14-22(23)29)39-21-8-10-30-25(15-21)24-13-18(16-32-24)27(36)31-11-9-26(35)38-2/h3-8,10,12-16,32H,9,11H2,1-2H3,(H,31,36)(H2,33,34,37).
What are the key properties of methyl 3-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoate?
methyl 3-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoate has a molecular weight of 531.54 g/mol, XLogP of 5.25, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoate is sourced from PubChem (CID 71293580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).