(2R,3S)-1-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-2-methylpyrrolidine-3-carboxylic acid

C28H32F2N4O3 — CID 168947107

IUPAC(2R,3S)-1-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1[C@@H](C(=O)O)CCN1C(=O)c1c(CCCCCCC#CC2CC(F)(F)C2)n(C)c2ncc(C#N)cc12
InChIInChI=1S/C28H32F2N4O3/c1-18-21(27(36)37)11-12-34(18)26(35)24-22-13-20(16-31)17-32-25(22)33(2)23(24)10-8-6-4-3-5-7-9-19-14-28(29,30)15-19/h13,17-19,21H,3-6,8,10-12,14-15H2,1-2H3,(H,36,37)/t18-,21+/m1/s1
InChIKeyTZYRUAOHRDILCI-NQIIRXRSSA-N
MW510.59 g/mol
LogP4.92
Rot. Bonds8

About (2R,3S)-1-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-2-methylpyrrolidine-3-carboxylic acid

(2R,3S)-1-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 168947107) has the molecular formula C28H32F2N4O3 and a molecular weight of 510.59 g/mol. Its IUPAC name is (2R,3S)-1-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-1-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-2-methylpyrrolidine-3-carboxylic acid
PubChem CID168947107
Molecular FormulaC28H32F2N4O3
Molecular Weight510.59 g/mol
Exact Mass510.24
IUPAC Name(2R,3S)-1-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1[C@@H](C(=O)O)CCN1C(=O)c1c(CCCCCCC#CC2CC(F)(F)C2)n(C)c2ncc(C#N)cc12
InChIInChI=1S/C28H32F2N4O3/c1-18-21(27(36)37)11-12-34(18)26(35)24-22-13-20(16-31)17-32-25(22)33(2)23(24)10-8-6-4-3-5-7-9-19-14-28(29,30)15-19/h13,17-19,21H,3-6,8,10-12,14-15H2,1-2H3,(H,36,37)/t18-,21+/m1/s1
InChIKeyTZYRUAOHRDILCI-NQIIRXRSSA-N
XLogP4.92
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 54.92
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 (2R,3S)-1-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3S)-1-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-2-methylpyrrolidine-3-carboxylic acid (CID 168947107) is (2R,3S)-1-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3S)-1-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3S)-1-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-2-methylpyrrolidine-3-carboxylic acid is C[C@@H]1[C@@H](C(=O)O)CCN1C(=O)c1c(CCCCCCC#CC2CC(F)(F)C2)n(C)c2ncc(C#N)cc12.
What is the InChIKey of (2R,3S)-1-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is TZYRUAOHRDILCI-NQIIRXRSSA-N. The full InChI is InChI=1S/C28H32F2N4O3/c1-18-21(27(36)37)11-12-34(18)26(35)24-22-13-20(16-31)17-32-25(22)33(2)23(24)10-8-6-4-3-5-7-9-19-14-28(29,30)15-19/h13,17-19,21H,3-6,8,10-12,14-15H2,1-2H3,(H,36,37)/t18-,21+/m1/s1.
What are the key properties of (2R,3S)-1-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-2-methylpyrrolidine-3-carboxylic acid?
(2R,3S)-1-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 510.59 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168947107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).