2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-3-formyl-1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;methyl acetate;4-methyl-1,4-thiazepane

C31H42F2N4O3S — CID 168947126

IUPAC2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-3-formyl-1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;methyl acetate;4-methyl-1,4-thiazepane
SMILESCN1CCCSCC1.COC(C)=O.Cn1c(CCCCCCC#CC2CC(F)(F)C2)c(C=O)c2cc(C#N)cnc21
InChIInChI=1S/C22H23F2N3O.C6H13NS.C3H6O2/c1-27-20(19(15-28)18-10-17(13-25)14-26-21(18)27)9-7-5-3-2-4-6-8-16-11-22(23,24)12-16;1-7-3-2-5-8-6-4-7;1-3(4)5-2/h10,14-16H,2-5,7,9,11-12H2,1H3;2-6H2,1H3;1-2H3
InChIKeyPGVCEDCJFZTDET-UHFFFAOYSA-N
MW588.77 g/mol
LogP6.03
Rot. Bonds7

About 2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-3-formyl-1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;methyl acetate;4-methyl-1,4-thiazepane

2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-3-formyl-1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;methyl acetate;4-methyl-1,4-thiazepane (PubChem CID 168947126) has the molecular formula C31H42F2N4O3S and a molecular weight of 588.77 g/mol. Its IUPAC name is 2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-3-formyl-1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;methyl acetate;4-methyl-1,4-thiazepane.

Molecular Properties

Compound Name2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-3-formyl-1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;methyl acetate;4-methyl-1,4-thiazepane
PubChem CID168947126
Molecular FormulaC31H42F2N4O3S
Molecular Weight588.77 g/mol
Exact Mass588.29
IUPAC Name2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-3-formyl-1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;methyl acetate;4-methyl-1,4-thiazepane
SMILESCN1CCCSCC1.COC(C)=O.Cn1c(CCCCCCC#CC2CC(F)(F)C2)c(C=O)c2cc(C#N)cnc21
InChIInChI=1S/C22H23F2N3O.C6H13NS.C3H6O2/c1-27-20(19(15-28)18-10-17(13-25)14-26-21(18)27)9-7-5-3-2-4-6-8-16-11-22(23,24)12-16;1-7-3-2-5-8-6-4-7;1-3(4)5-2/h10,14-16H,2-5,7,9,11-12H2,1H3;2-6H2,1H3;1-2H3
InChIKeyPGVCEDCJFZTDET-UHFFFAOYSA-N
XLogP6.03
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.77
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-3-formyl-1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;methyl acetate;4-methyl-1,4-thiazepane?
The IUPAC name of 2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-3-formyl-1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;methyl acetate;4-methyl-1,4-thiazepane (CID 168947126) is 2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-3-formyl-1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;methyl acetate;4-methyl-1,4-thiazepane.
What is the SMILES notation for 2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-3-formyl-1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;methyl acetate;4-methyl-1,4-thiazepane?
The canonical SMILES for 2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-3-formyl-1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;methyl acetate;4-methyl-1,4-thiazepane is CN1CCCSCC1.COC(C)=O.Cn1c(CCCCCCC#CC2CC(F)(F)C2)c(C=O)c2cc(C#N)cnc21.
What is the InChIKey of 2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-3-formyl-1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;methyl acetate;4-methyl-1,4-thiazepane?
The InChIKey is PGVCEDCJFZTDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O.C6H13NS.C3H6O2/c1-27-20(19(15-28)18-10-17(13-25)14-26-21(18)27)9-7-5-3-2-4-6-8-16-11-22(23,24)12-16;1-7-3-2-5-8-6-4-7;1-3(4)5-2/h10,14-16H,2-5,7,9,11-12H2,1H3;2-6H2,1H3;1-2H3.
What are the key properties of 2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-3-formyl-1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;methyl acetate;4-methyl-1,4-thiazepane?
2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-3-formyl-1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;methyl acetate;4-methyl-1,4-thiazepane has a molecular weight of 588.77 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-3-formyl-1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;methyl acetate;4-methyl-1,4-thiazepane is sourced from PubChem (CID 168947126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).