methyl 2-[3-[[7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]acetate

C26H32BFN2O4 — CID 142410855

IUPACmethyl 2-[3-[[7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]acetate
SMILESCOC(=O)CC1CCc2cc(NC3CCc4c(B5OC(C)(C)C(C)(C)O5)ccc(F)c43)ncc21
InChIInChI=1S/C26H32BFN2O4/c1-25(2)26(3,4)34-27(33-25)19-9-10-20(28)24-17(19)8-11-21(24)30-22-12-15-6-7-16(13-23(31)32-5)18(15)14-29-22/h9-10,12,14,16,21H,6-8,11,13H2,1-5H3,(H,29,30)
InChIKeyYZMKOQRIEBLHHF-UHFFFAOYSA-N
MW466.36 g/mol
LogP4.21
Rot. Bonds5

About methyl 2-[3-[[7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]acetate

methyl 2-[3-[[7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]acetate (PubChem CID 142410855) has the molecular formula C26H32BFN2O4 and a molecular weight of 466.36 g/mol. Its IUPAC name is methyl 2-[3-[[7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]acetate
PubChem CID142410855
Molecular FormulaC26H32BFN2O4
Molecular Weight466.36 g/mol
Exact Mass466.24
IUPAC Namemethyl 2-[3-[[7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]acetate
SMILESCOC(=O)CC1CCc2cc(NC3CCc4c(B5OC(C)(C)C(C)(C)O5)ccc(F)c43)ncc21
InChIInChI=1S/C26H32BFN2O4/c1-25(2)26(3,4)34-27(33-25)19-9-10-20(28)24-17(19)8-11-21(24)30-22-12-15-6-7-16(13-23(31)32-5)18(15)14-29-22/h9-10,12,14,16,21H,6-8,11,13H2,1-5H3,(H,29,30)
InChIKeyYZMKOQRIEBLHHF-UHFFFAOYSA-N
XLogP4.21
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.36
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[[7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]acetate?
The IUPAC name of methyl 2-[3-[[7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]acetate (CID 142410855) is methyl 2-[3-[[7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]acetate.
What is the SMILES notation for methyl 2-[3-[[7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]acetate?
The canonical SMILES for methyl 2-[3-[[7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]acetate is COC(=O)CC1CCc2cc(NC3CCc4c(B5OC(C)(C)C(C)(C)O5)ccc(F)c43)ncc21.
What is the InChIKey of methyl 2-[3-[[7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]acetate?
The InChIKey is YZMKOQRIEBLHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BFN2O4/c1-25(2)26(3,4)34-27(33-25)19-9-10-20(28)24-17(19)8-11-21(24)30-22-12-15-6-7-16(13-23(31)32-5)18(15)14-29-22/h9-10,12,14,16,21H,6-8,11,13H2,1-5H3,(H,29,30).
What are the key properties of methyl 2-[3-[[7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]acetate?
methyl 2-[3-[[7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]acetate has a molecular weight of 466.36 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]acetate is sourced from PubChem (CID 142410855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).