2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methyl-3-(pyrrolidine-1-carbonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile

C26H30F2N4O — CID 168947351

IUPAC2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methyl-3-(pyrrolidine-1-carbonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCn1c(CCCCCCC#CC2CC(F)(F)C2)c(C(=O)N2CCCC2)c2cc(C#N)cnc21
InChIInChI=1S/C26H30F2N4O/c1-31-22(11-7-5-3-2-4-6-10-19-15-26(27,28)16-19)23(25(33)32-12-8-9-13-32)21-14-20(17-29)18-30-24(21)31/h14,18-19H,2-5,7-9,11-13,15-16H2,1H3
InChIKeyIWWHDKNSACRMCY-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.22
Rot. Bonds7

About 2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methyl-3-(pyrrolidine-1-carbonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile

2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methyl-3-(pyrrolidine-1-carbonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 168947351) has the molecular formula C26H30F2N4O and a molecular weight of 452.55 g/mol. Its IUPAC name is 2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methyl-3-(pyrrolidine-1-carbonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methyl-3-(pyrrolidine-1-carbonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID168947351
Molecular FormulaC26H30F2N4O
Molecular Weight452.55 g/mol
Exact Mass452.24
IUPAC Name2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methyl-3-(pyrrolidine-1-carbonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCn1c(CCCCCCC#CC2CC(F)(F)C2)c(C(=O)N2CCCC2)c2cc(C#N)cnc21
InChIInChI=1S/C26H30F2N4O/c1-31-22(11-7-5-3-2-4-6-10-19-15-26(27,28)16-19)23(25(33)32-12-8-9-13-32)21-14-20(17-29)18-30-24(21)31/h14,18-19H,2-5,7-9,11-13,15-16H2,1H3
InChIKeyIWWHDKNSACRMCY-UHFFFAOYSA-N
XLogP5.22
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methyl-3-(pyrrolidine-1-carbonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methyl-3-(pyrrolidine-1-carbonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 168947351) is 2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methyl-3-(pyrrolidine-1-carbonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methyl-3-(pyrrolidine-1-carbonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methyl-3-(pyrrolidine-1-carbonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile is Cn1c(CCCCCCC#CC2CC(F)(F)C2)c(C(=O)N2CCCC2)c2cc(C#N)cnc21.
What is the InChIKey of 2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methyl-3-(pyrrolidine-1-carbonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is IWWHDKNSACRMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N4O/c1-31-22(11-7-5-3-2-4-6-10-19-15-26(27,28)16-19)23(25(33)32-12-8-9-13-32)21-14-20(17-29)18-30-24(21)31/h14,18-19H,2-5,7-9,11-13,15-16H2,1H3.
What are the key properties of 2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methyl-3-(pyrrolidine-1-carbonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile?
2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methyl-3-(pyrrolidine-1-carbonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 452.55 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methyl-3-(pyrrolidine-1-carbonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 168947351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).