5-[5-chloro-2-[6-(6-fluoro-3-pyridinyl)hex-5-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid

C25H25ClFN3O3 — CID 168947113

IUPAC5-[5-chloro-2-[6-(6-fluoro-3-pyridinyl)hex-5-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)c1c(CCCCC#Cc2ccc(F)nc2)n(C)c2ncc(Cl)cc12
InChIInChI=1S/C25H25ClFN3O3/c1-16(12-23(32)33)11-21(31)24-19-13-18(26)15-29-25(19)30(2)20(24)8-6-4-3-5-7-17-9-10-22(27)28-14-17/h9-10,13-16H,3-4,6,8,11-12H2,1-2H3,(H,32,33)
InChIKeyHEFYIDGVYJBPTA-UHFFFAOYSA-N
MW469.94 g/mol
LogP5.21
Rot. Bonds9

About 5-[5-chloro-2-[6-(6-fluoro-3-pyridinyl)hex-5-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid

5-[5-chloro-2-[6-(6-fluoro-3-pyridinyl)hex-5-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid (PubChem CID 168947113) has the molecular formula C25H25ClFN3O3 and a molecular weight of 469.94 g/mol. Its IUPAC name is 5-[5-chloro-2-[6-(6-fluoro-3-pyridinyl)hex-5-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[5-chloro-2-[6-(6-fluoro-3-pyridinyl)hex-5-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
PubChem CID168947113
Molecular FormulaC25H25ClFN3O3
Molecular Weight469.94 g/mol
Exact Mass469.16
IUPAC Name5-[5-chloro-2-[6-(6-fluoro-3-pyridinyl)hex-5-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)c1c(CCCCC#Cc2ccc(F)nc2)n(C)c2ncc(Cl)cc12
InChIInChI=1S/C25H25ClFN3O3/c1-16(12-23(32)33)11-21(31)24-19-13-18(26)15-29-25(19)30(2)20(24)8-6-4-3-5-7-17-9-10-22(27)28-14-17/h9-10,13-16H,3-4,6,8,11-12H2,1-2H3,(H,32,33)
InChIKeyHEFYIDGVYJBPTA-UHFFFAOYSA-N
XLogP5.21
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.94
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-[6-(6-fluoro-3-pyridinyl)hex-5-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[5-chloro-2-[6-(6-fluoro-3-pyridinyl)hex-5-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid (CID 168947113) is 5-[5-chloro-2-[6-(6-fluoro-3-pyridinyl)hex-5-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[5-chloro-2-[6-(6-fluoro-3-pyridinyl)hex-5-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[5-chloro-2-[6-(6-fluoro-3-pyridinyl)hex-5-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)c1c(CCCCC#Cc2ccc(F)nc2)n(C)c2ncc(Cl)cc12.
What is the InChIKey of 5-[5-chloro-2-[6-(6-fluoro-3-pyridinyl)hex-5-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?
The InChIKey is HEFYIDGVYJBPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O3/c1-16(12-23(32)33)11-21(31)24-19-13-18(26)15-29-25(19)30(2)20(24)8-6-4-3-5-7-17-9-10-22(27)28-14-17/h9-10,13-16H,3-4,6,8,11-12H2,1-2H3,(H,32,33).
What are the key properties of 5-[5-chloro-2-[6-(6-fluoro-3-pyridinyl)hex-5-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?
5-[5-chloro-2-[6-(6-fluoro-3-pyridinyl)hex-5-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid has a molecular weight of 469.94 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2-[6-(6-fluoro-3-pyridinyl)hex-5-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 168947113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).