5-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid

C27H31F2N3O3 — CID 168947096

IUPAC5-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)c1c(CCCCCCC#CC2CC(F)(F)C2)n(C)c2ncc(C#N)cc12
InChIInChI=1S/C27H31F2N3O3/c1-18(12-24(34)35)11-23(33)25-21-13-20(16-30)17-31-26(21)32(2)22(25)10-8-6-4-3-5-7-9-19-14-27(28,29)15-19/h13,17-19H,3-6,8,10-12,14-15H2,1-2H3,(H,34,35)
InChIKeyRTPIJPYTHIDJFN-UHFFFAOYSA-N
MW483.56 g/mol
LogP5.67
Rot. Bonds11

About 5-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid

5-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid (PubChem CID 168947096) has the molecular formula C27H31F2N3O3 and a molecular weight of 483.56 g/mol. Its IUPAC name is 5-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
PubChem CID168947096
Molecular FormulaC27H31F2N3O3
Molecular Weight483.56 g/mol
Exact Mass483.23
IUPAC Name5-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)c1c(CCCCCCC#CC2CC(F)(F)C2)n(C)c2ncc(C#N)cc12
InChIInChI=1S/C27H31F2N3O3/c1-18(12-24(34)35)11-23(33)25-21-13-20(16-30)17-31-26(21)32(2)22(25)10-8-6-4-3-5-7-9-19-14-27(28,29)15-19/h13,17-19H,3-6,8,10-12,14-15H2,1-2H3,(H,34,35)
InChIKeyRTPIJPYTHIDJFN-UHFFFAOYSA-N
XLogP5.67
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.56
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid (CID 168947096) is 5-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)c1c(CCCCCCC#CC2CC(F)(F)C2)n(C)c2ncc(C#N)cc12.
What is the InChIKey of 5-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?
The InChIKey is RTPIJPYTHIDJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N3O3/c1-18(12-24(34)35)11-23(33)25-21-13-20(16-30)17-31-26(21)32(2)22(25)10-8-6-4-3-5-7-9-19-14-27(28,29)15-19/h13,17-19H,3-6,8,10-12,14-15H2,1-2H3,(H,34,35).
What are the key properties of 5-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?
5-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid has a molecular weight of 483.56 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 168947096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).