(2,6-difluoro-3-hexylphenyl)-[5-(3-methoxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C24H24F2N2O2 — CID 91420610

IUPAC(2,6-difluoro-3-hexylphenyl)-[5-(3-methoxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCCCCCCc1ccc(F)c(C(=O)c2c[nH]c3ncc(C#CCOC)cc23)c1F
InChIInChI=1S/C24H24F2N2O2/c1-3-4-5-6-9-17-10-11-20(25)21(22(17)26)23(29)19-15-28-24-18(19)13-16(14-27-24)8-7-12-30-2/h10-11,13-15H,3-6,9,12H2,1-2H3,(H,27,28)
InChIKeyHIUMXXUBODSPCH-UHFFFAOYSA-N
MW410.46 g/mol
LogP5.19
Rot. Bonds8

About (2,6-difluoro-3-hexylphenyl)-[5-(3-methoxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

(2,6-difluoro-3-hexylphenyl)-[5-(3-methoxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 91420610) has the molecular formula C24H24F2N2O2 and a molecular weight of 410.46 g/mol. Its IUPAC name is (2,6-difluoro-3-hexylphenyl)-[5-(3-methoxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name(2,6-difluoro-3-hexylphenyl)-[5-(3-methoxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID91420610
Molecular FormulaC24H24F2N2O2
Molecular Weight410.46 g/mol
Exact Mass410.18
IUPAC Name(2,6-difluoro-3-hexylphenyl)-[5-(3-methoxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCCCCCCc1ccc(F)c(C(=O)c2c[nH]c3ncc(C#CCOC)cc23)c1F
InChIInChI=1S/C24H24F2N2O2/c1-3-4-5-6-9-17-10-11-20(25)21(22(17)26)23(29)19-15-28-24-18(19)13-16(14-27-24)8-7-12-30-2/h10-11,13-15H,3-6,9,12H2,1-2H3,(H,27,28)
InChIKeyHIUMXXUBODSPCH-UHFFFAOYSA-N
XLogP5.19
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.46
LogP ≤ 55.19
H-Bond Donors ≤ 51
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 (2,6-difluoro-3-hexylphenyl)-[5-(3-methoxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of (2,6-difluoro-3-hexylphenyl)-[5-(3-methoxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 91420610) is (2,6-difluoro-3-hexylphenyl)-[5-(3-methoxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for (2,6-difluoro-3-hexylphenyl)-[5-(3-methoxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for (2,6-difluoro-3-hexylphenyl)-[5-(3-methoxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is CCCCCCc1ccc(F)c(C(=O)c2c[nH]c3ncc(C#CCOC)cc23)c1F.
What is the InChIKey of (2,6-difluoro-3-hexylphenyl)-[5-(3-methoxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is HIUMXXUBODSPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N2O2/c1-3-4-5-6-9-17-10-11-20(25)21(22(17)26)23(29)19-15-28-24-18(19)13-16(14-27-24)8-7-12-30-2/h10-11,13-15H,3-6,9,12H2,1-2H3,(H,27,28).
What are the key properties of (2,6-difluoro-3-hexylphenyl)-[5-(3-methoxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
(2,6-difluoro-3-hexylphenyl)-[5-(3-methoxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 410.46 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluoro-3-hexylphenyl)-[5-(3-methoxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 91420610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).