6-hexadecyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid

C27H45F3N2O3 — CID 70683911

IUPAC6-hexadecyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCCCCCCCCCc1nc2c(c(C)c1O)CCN2C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H44N2O.C2HF3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-24(28)21(2)22-19-20-27(3)25(22)26-23;3-2(4,5)1(6)7/h28H,4-20H2,1-3H3;(H,6,7)
InChIKeyNATRMUOKJHNQEF-UHFFFAOYSA-N
MW502.66 g/mol
LogP7.75
Rot. Bonds15

About 6-hexadecyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid

6-hexadecyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid (PubChem CID 70683911) has the molecular formula C27H45F3N2O3 and a molecular weight of 502.66 g/mol. Its IUPAC name is 6-hexadecyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-hexadecyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid
PubChem CID70683911
Molecular FormulaC27H45F3N2O3
Molecular Weight502.66 g/mol
Exact Mass502.34
IUPAC Name6-hexadecyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCCCCCCCCCc1nc2c(c(C)c1O)CCN2C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H44N2O.C2HF3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-24(28)21(2)22-19-20-27(3)25(22)26-23;3-2(4,5)1(6)7/h28H,4-20H2,1-3H3;(H,6,7)
InChIKeyNATRMUOKJHNQEF-UHFFFAOYSA-N
XLogP7.75
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-hexadecyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-hexadecyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-hexadecyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid (CID 70683911) is 6-hexadecyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-hexadecyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-hexadecyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid is CCCCCCCCCCCCCCCCc1nc2c(c(C)c1O)CCN2C.O=C(O)C(F)(F)F.
What is the InChIKey of 6-hexadecyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid?
The InChIKey is NATRMUOKJHNQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N2O.C2HF3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-24(28)21(2)22-19-20-27(3)25(22)26-23;3-2(4,5)1(6)7/h28H,4-20H2,1-3H3;(H,6,7).
What are the key properties of 6-hexadecyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid?
6-hexadecyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid has a molecular weight of 502.66 g/mol, XLogP of 7.75, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexadecyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70683911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).