4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

C27H21FN2O5 — CID 59151345

IUPAC4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3)ccnc2[nH]1
InChIInChI=1S/C27H21FN2O5/c28-18-5-1-16(2-6-18)13-23(31)27(10-11-27)24(32)14-17-3-7-19(8-4-17)35-22-9-12-29-25-20(22)15-21(30-25)26(33)34/h1-9,12,15H,10-11,13-14H2,(H,29,30)(H,33,34)
InChIKeyIVQUGFDCMDNCKP-UHFFFAOYSA-N
MW472.47 g/mol
LogP4.90
Rot. Bonds9

About 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 59151345) has the molecular formula C27H21FN2O5 and a molecular weight of 472.47 g/mol. Its IUPAC name is 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
PubChem CID59151345
Molecular FormulaC27H21FN2O5
Molecular Weight472.47 g/mol
Exact Mass472.14
IUPAC Name4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3)ccnc2[nH]1
InChIInChI=1S/C27H21FN2O5/c28-18-5-1-16(2-6-18)13-23(31)27(10-11-27)24(32)14-17-3-7-19(8-4-17)35-22-9-12-29-25-20(22)15-21(30-25)26(33)34/h1-9,12,15H,10-11,13-14H2,(H,29,30)(H,33,34)
InChIKeyIVQUGFDCMDNCKP-UHFFFAOYSA-N
XLogP4.90
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

7-chloro-4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinoline-6-carboxamide
CID 158533752
methyl 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinoline-7-carboxylate
CID 159464647
1-[4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]propan-1-one
CID 159295377
2-[4-[(6-bromo-7-methyl-1,5-naphthyridin-4-yl)oxy]phenyl]-1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]ethanone
CID 159688519
1-N'-(4-fluorophenyl)-1-N-[4-[[2-[(2-methoxyphenyl)methylcarbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide
CID 70931620
1-N-[4-[[2-[[4-(dimethylamino)phenyl]methylcarbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 68714456
4-[[3-fluoro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-methylquinoline-6-carboxylic acid
CID 157406830
1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-[4-[7-methoxy-6-[(E)-methoxyiminomethyl]quinolin-4-yl]oxyphenyl]ethanone
CID 172958252
1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-[4-(7-methoxy-6-pyridin-2-ylquinolin-4-yl)oxyphenyl]ethanone
CID 159526635
1-N'-(4-fluorophenyl)-1-N-[4-[[2-[(2-methoxyphenyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide
CID 70931630
4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide
CID 162200789
8-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-3-methoxy-1,5-naphthyridine-2-carbonitrile
CID 158172233

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 59151345) is 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid is O=C(O)c1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3)ccnc2[nH]1.
What is the InChIKey of 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is IVQUGFDCMDNCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O5/c28-18-5-1-16(2-6-18)13-23(31)27(10-11-27)24(32)14-17-3-7-19(8-4-17)35-22-9-12-29-25-20(22)15-21(30-25)26(33)34/h1-9,12,15H,10-11,13-14H2,(H,29,30)(H,33,34).
What are the key properties of 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 472.47 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 59151345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).