2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid

C26H20F2N4O5 — CID 51001377

IUPAC2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid
SMILESCc1ccc(F)c(NC(=O)c2ccc(F)c(Oc3ccnc(-c4cc(C(=O)NCC(=O)O)c[nH]4)c3)c2)c1
InChIInChI=1S/C26H20F2N4O5/c1-14-2-4-18(27)20(8-14)32-26(36)15-3-5-19(28)23(10-15)37-17-6-7-29-22(11-17)21-9-16(12-30-21)25(35)31-13-24(33)34/h2-12,30H,13H2,1H3,(H,31,35)(H,32,36)(H,33,34)
InChIKeyQXVRIJZNXKSOQD-UHFFFAOYSA-N
MW506.47 g/mol
LogP4.52
Rot. Bonds8

About 2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid

2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid (PubChem CID 51001377) has the molecular formula C26H20F2N4O5 and a molecular weight of 506.47 g/mol. Its IUPAC name is 2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid
PubChem CID51001377
Molecular FormulaC26H20F2N4O5
Molecular Weight506.47 g/mol
Exact Mass506.14
IUPAC Name2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid
SMILESCc1ccc(F)c(NC(=O)c2ccc(F)c(Oc3ccnc(-c4cc(C(=O)NCC(=O)O)c[nH]4)c3)c2)c1
InChIInChI=1S/C26H20F2N4O5/c1-14-2-4-18(27)20(8-14)32-26(36)15-3-5-19(28)23(10-15)37-17-6-7-29-22(11-17)21-9-16(12-30-21)25(35)31-13-24(33)34/h2-12,30H,13H2,1H3,(H,31,35)(H,32,36)(H,33,34)
InChIKeyQXVRIJZNXKSOQD-UHFFFAOYSA-N
XLogP4.52
TPSA133.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.47
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid with MolForge

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Related Compounds

US11339157, Example 3
CID 142566514
US11339157, Example 9
CID 142566519
WO2022101184, Example 6
CID 163298526
WO2022101184, Example 2
CID 163298551
[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-1H-indol-5-yl] acetate
CID 506219
4-(3-methoxybenzoyl)-N-(3-morpholinopropyl)-1H-pyrrole-2-carboxamide
CID 4302307
3-(2-(1H-indol-3-yl)-2-oxoacetamido)-N-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-5-methoxybenzamide 2,2,2-trifluoroacetate
CID 46902908
4-(3-methoxybenzoyl)-N-(3-pyridinylmethyl)-1H-pyrrole-2-carboxamide
CID 1485186
N-ethyl-5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
CID 50915113
5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-3-carboxamide
CID 51000803
3-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid
CID 51000881
methyl 1-(3-{[(5-{4-[4-({[(2-fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]pyridin-2-yl}-1H-pyrrol-3-yl)carbonyl]amino}propyl)pyrrolidine-2-carboxylate
CID 51000882

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid (CID 51001377) is 2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid is Cc1ccc(F)c(NC(=O)c2ccc(F)c(Oc3ccnc(-c4cc(C(=O)NCC(=O)O)c[nH]4)c3)c2)c1.
What is the InChIKey of 2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid?
The InChIKey is QXVRIJZNXKSOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N4O5/c1-14-2-4-18(27)20(8-14)32-26(36)15-3-5-19(28)23(10-15)37-17-6-7-29-22(11-17)21-9-16(12-30-21)25(35)31-13-24(33)34/h2-12,30H,13H2,1H3,(H,31,35)(H,32,36)(H,33,34).
What are the key properties of 2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid?
2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid has a molecular weight of 506.47 g/mol, XLogP of 4.52, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 51001377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).