4-[3,5-difluoro-4-[4-(3H-inden-1-yl)butyl]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol

C27H26F2N2O — CID 157190465

IUPAC4-[3,5-difluoro-4-[4-(3H-inden-1-yl)butyl]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
SMILESOC1CCc2c(Nc3cc(F)c(CCCCC4=CCc5ccccc54)c(F)c3)ccnc21
InChIInChI=1S/C27H26F2N2O/c28-23-15-19(31-25-13-14-30-27-22(25)11-12-26(27)32)16-24(29)21(23)8-4-2-6-18-10-9-17-5-1-3-7-20(17)18/h1,3,5,7,10,13-16,26,32H,2,4,6,8-9,11-12H2,(H,30,31)
InChIKeyAPQDYYLWGUVUCP-UHFFFAOYSA-N
MW432.51 g/mol
LogP6.44
Rot. Bonds7

About 4-[3,5-difluoro-4-[4-(3H-inden-1-yl)butyl]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol

4-[3,5-difluoro-4-[4-(3H-inden-1-yl)butyl]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol (PubChem CID 157190465) has the molecular formula C27H26F2N2O and a molecular weight of 432.51 g/mol. Its IUPAC name is 4-[3,5-difluoro-4-[4-(3H-inden-1-yl)butyl]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol.

Molecular Properties

Compound Name4-[3,5-difluoro-4-[4-(3H-inden-1-yl)butyl]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
PubChem CID157190465
Molecular FormulaC27H26F2N2O
Molecular Weight432.51 g/mol
Exact Mass432.20
IUPAC Name4-[3,5-difluoro-4-[4-(3H-inden-1-yl)butyl]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
SMILESOC1CCc2c(Nc3cc(F)c(CCCCC4=CCc5ccccc54)c(F)c3)ccnc21
InChIInChI=1S/C27H26F2N2O/c28-23-15-19(31-25-13-14-30-27-22(25)11-12-26(27)32)16-24(29)21(23)8-4-2-6-18-10-9-17-5-1-3-7-20(17)18/h1,3,5,7,10,13-16,26,32H,2,4,6,8-9,11-12H2,(H,30,31)
InChIKeyAPQDYYLWGUVUCP-UHFFFAOYSA-N
XLogP6.44
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-difluoro-4-[4-(3H-inden-1-yl)butyl]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?
The IUPAC name of 4-[3,5-difluoro-4-[4-(3H-inden-1-yl)butyl]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol (CID 157190465) is 4-[3,5-difluoro-4-[4-(3H-inden-1-yl)butyl]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol.
What is the SMILES notation for 4-[3,5-difluoro-4-[4-(3H-inden-1-yl)butyl]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?
The canonical SMILES for 4-[3,5-difluoro-4-[4-(3H-inden-1-yl)butyl]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol is OC1CCc2c(Nc3cc(F)c(CCCCC4=CCc5ccccc54)c(F)c3)ccnc21.
What is the InChIKey of 4-[3,5-difluoro-4-[4-(3H-inden-1-yl)butyl]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?
The InChIKey is APQDYYLWGUVUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N2O/c28-23-15-19(31-25-13-14-30-27-22(25)11-12-26(27)32)16-24(29)21(23)8-4-2-6-18-10-9-17-5-1-3-7-20(17)18/h1,3,5,7,10,13-16,26,32H,2,4,6,8-9,11-12H2,(H,30,31).
What are the key properties of 4-[3,5-difluoro-4-[4-(3H-inden-1-yl)butyl]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?
4-[3,5-difluoro-4-[4-(3H-inden-1-yl)butyl]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol has a molecular weight of 432.51 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-difluoro-4-[4-(3H-inden-1-yl)butyl]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol is sourced from PubChem (CID 157190465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).