1-[3-(4-fluorophenyl)-3-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid

C26H27F2N3O3 — CID 71730475

IUPAC1-[3-(4-fluorophenyl)-3-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CC(c2ccc(F)cc2)c2c[nH]c3nccc(F)c23)C2CCCCC12
InChIInChI=1S/C26H27F2N3O3/c27-16-7-5-15(6-8-16)19(20-14-30-25-24(20)21(28)9-11-29-25)13-23(32)31-12-10-18(26(33)34)17-3-1-2-4-22(17)31/h5-9,11,14,17-19,22H,1-4,10,12-13H2,(H,29,30)(H,33,34)
InChIKeyHHGJZBFWPWUXMB-UHFFFAOYSA-N
MW467.52 g/mol
LogP4.86
Rot. Bonds5

About 1-[3-(4-fluorophenyl)-3-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid

1-[3-(4-fluorophenyl)-3-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid (PubChem CID 71730475) has the molecular formula C26H27F2N3O3 and a molecular weight of 467.52 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)-3-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)-3-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid
PubChem CID71730475
Molecular FormulaC26H27F2N3O3
Molecular Weight467.52 g/mol
Exact Mass467.20
IUPAC Name1-[3-(4-fluorophenyl)-3-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CC(c2ccc(F)cc2)c2c[nH]c3nccc(F)c23)C2CCCCC12
InChIInChI=1S/C26H27F2N3O3/c27-16-7-5-15(6-8-16)19(20-14-30-25-24(20)21(28)9-11-29-25)13-23(32)31-12-10-18(26(33)34)17-3-1-2-4-22(17)31/h5-9,11,14,17-19,22H,1-4,10,12-13H2,(H,29,30)(H,33,34)
InChIKeyHHGJZBFWPWUXMB-UHFFFAOYSA-N
XLogP4.86
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[3-(4-fluorophenyl)-3-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid with MolForge

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Related Compounds

sodium;1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate;1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid
CID 158979399
(4aS,7aS)-1-acetyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-4-carboxylic acid
CID 167740733
(3R)-3-cyclohexyl-3-(4-fluorophenyl)propanoic acid
CID 51711852
1-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
CID 98755493
3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;methyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-5-carboxylate;methyl 1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylate
CID 161475408
(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)-1-piperidin-1-ylpropan-1-one
CID 947485
N-(4-fluorophenyl)-2-[1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]sulfanylacetamide
CID 55675683
N-cyclohexyl-4-[3-(4-fluorophenyl)butanoyl]piperazine-1-carboxamide
CID 110352147
1-[1-(4-fluorophenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79383647
1-[1-(4-fluorophenyl)propyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79382695
3-(4-fluorophenyl)-4-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one
CID 110355854
1-[2-(4-fluorophenyl)sulfanylacetyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102775403

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)-3-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid?
The IUPAC name of 1-[3-(4-fluorophenyl)-3-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid (CID 71730475) is 1-[3-(4-fluorophenyl)-3-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid.
What is the SMILES notation for 1-[3-(4-fluorophenyl)-3-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid?
The canonical SMILES for 1-[3-(4-fluorophenyl)-3-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid is O=C(O)C1CCN(C(=O)CC(c2ccc(F)cc2)c2c[nH]c3nccc(F)c23)C2CCCCC12.
What is the InChIKey of 1-[3-(4-fluorophenyl)-3-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid?
The InChIKey is HHGJZBFWPWUXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O3/c27-16-7-5-15(6-8-16)19(20-14-30-25-24(20)21(28)9-11-29-25)13-23(32)31-12-10-18(26(33)34)17-3-1-2-4-22(17)31/h5-9,11,14,17-19,22H,1-4,10,12-13H2,(H,29,30)(H,33,34).
What are the key properties of 1-[3-(4-fluorophenyl)-3-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid?
1-[3-(4-fluorophenyl)-3-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid has a molecular weight of 467.52 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)-3-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid is sourced from PubChem (CID 71730475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).