[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]boronic acid

About [3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]boronic acid

[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]boronic acid (PubChem CID 178176917) has the molecular formula C32H42BF3N4O4 and a molecular weight of 614.52 g/mol. Its IUPAC name is [3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]boronic acid.

Molecular Properties

Compound Name	[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]boronic acid
PubChem CID	178176917
Molecular Formula	C32H42BF3N4O4
Molecular Weight	614.52 g/mol
Exact Mass	614.33
IUPAC Name	[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]boronic acid
SMILES	CC(=O)OCC(C)(C)Cc1c(-c2cc(N3CCN(C4CC4)CC3)cnc2C(C)C)n(CC(F)(F)F)c2ccc(B(O)O)cc12
InChI	InChI=1S/C32H42BF3N4O4/c1-20(2)29-26(15-24(17-37-29)39-12-10-38(11-13-39)23-7-8-23)30-27(16-31(4,5)19-44-21(3)41)25-14-22(33(42)43)6-9-28(25)40(30)18-32(34,35)36/h6,9,14-15,17,20,23,42-43H,7-8,10-13,16,18-19H2,1-5H3
InChIKey	QFYNWEDJXDZBSF-UHFFFAOYSA-N
XLogP	4.49
TPSA	91.06 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.52
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]boronic acid?

The IUPAC name of [3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]boronic acid (CID 178176917) is [3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]boronic acid.

What is the SMILES notation for [3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]boronic acid?

The canonical SMILES for [3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]boronic acid is CC(=O)OCC(C)(C)Cc1c(-c2cc(N3CCN(C4CC4)CC3)cnc2C(C)C)n(CC(F)(F)F)c2ccc(B(O)O)cc12.

What is the InChIKey of [3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]boronic acid?

The InChIKey is QFYNWEDJXDZBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42BF3N4O4/c1-20(2)29-26(15-24(17-37-29)39-12-10-38(11-13-39)23-7-8-23)30-27(16-31(4,5)19-44-21(3)41)25-14-22(33(42)43)6-9-28(25)40(30)18-32(34,35)36/h6,9,14-15,17,20,23,42-43H,7-8,10-13,16,18-19H2,1-5H3.

What are the key properties of [3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]boronic acid?

[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]boronic acid has a molecular weight of 614.52 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]boronic acid is sourced from PubChem (CID 178176917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).