1-[5-bromo-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone;ethane

C28H40BrF5N2O — CID 168947673

IUPAC1-[5-bromo-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone;ethane
SMILESCC.CC.CC.Cn1c(CCCCCCC#CC2CC(F)(F)C2)c(C(=O)C(F)(F)F)c2cc(Br)cnc21
InChIInChI=1S/C22H22BrF5N2O.3C2H6/c1-30-17(9-7-5-3-2-4-6-8-14-11-21(24,25)12-14)18(19(31)22(26,27)28)16-10-15(23)13-29-20(16)30;3*1-2/h10,13-14H,2-5,7,9,11-12H2,1H3;3*1-2H3
InChIKeyDMNZPIDVRBLWLH-UHFFFAOYSA-N
MW595.54 g/mol
LogP9.70
Rot. Bonds7

About 1-[5-bromo-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone;ethane

1-[5-bromo-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone;ethane (PubChem CID 168947673) has the molecular formula C28H40BrF5N2O and a molecular weight of 595.54 g/mol. Its IUPAC name is 1-[5-bromo-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone;ethane.

Molecular Properties

Compound Name1-[5-bromo-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone;ethane
PubChem CID168947673
Molecular FormulaC28H40BrF5N2O
Molecular Weight595.54 g/mol
Exact Mass594.22
IUPAC Name1-[5-bromo-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone;ethane
SMILESCC.CC.CC.Cn1c(CCCCCCC#CC2CC(F)(F)C2)c(C(=O)C(F)(F)F)c2cc(Br)cnc21
InChIInChI=1S/C22H22BrF5N2O.3C2H6/c1-30-17(9-7-5-3-2-4-6-8-14-11-21(24,25)12-14)18(19(31)22(26,27)28)16-10-15(23)13-29-20(16)30;3*1-2/h10,13-14H,2-5,7,9,11-12H2,1H3;3*1-2H3
InChIKeyDMNZPIDVRBLWLH-UHFFFAOYSA-N
XLogP9.70
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.54
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[5-bromo-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone;ethane?
The IUPAC name of 1-[5-bromo-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone;ethane (CID 168947673) is 1-[5-bromo-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone;ethane.
What is the SMILES notation for 1-[5-bromo-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone;ethane?
The canonical SMILES for 1-[5-bromo-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone;ethane is CC.CC.CC.Cn1c(CCCCCCC#CC2CC(F)(F)C2)c(C(=O)C(F)(F)F)c2cc(Br)cnc21.
What is the InChIKey of 1-[5-bromo-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone;ethane?
The InChIKey is DMNZPIDVRBLWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrF5N2O.3C2H6/c1-30-17(9-7-5-3-2-4-6-8-14-11-21(24,25)12-14)18(19(31)22(26,27)28)16-10-15(23)13-29-20(16)30;3*1-2/h10,13-14H,2-5,7,9,11-12H2,1H3;3*1-2H3.
What are the key properties of 1-[5-bromo-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone;ethane?
1-[5-bromo-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone;ethane has a molecular weight of 595.54 g/mol, XLogP of 9.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone;ethane is sourced from PubChem (CID 168947673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).