[2-[1-[4-[4-[bis(trideuteriomethyl)carbamoyl]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid

C25H31BN4O3 — CID 177301462

IUPAC[2-[1-[4-[4-[bis(trideuteriomethyl)carbamoyl]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid
SMILES[2H]C([2H])([2H])N(C(=O)c1ccc(C2=CCN(C(C)c3cc4c(B(O)O)ccnc4n3C)CC2)c(C)c1)C([2H])([2H])[2H]
InChIInChI=1S/C25H31BN4O3/c1-16-14-19(25(31)28(3)4)6-7-20(16)18-9-12-30(13-10-18)17(2)23-15-21-22(26(32)33)8-11-27-24(21)29(23)5/h6-9,11,14-15,17,32-33H,10,12-13H2,1-5H3/i3D3,4D3
InChIKeyHCALOSQLTKNGBL-LIJFRPJRSA-N
MW452.40 g/mol
LogP2.11
Rot. Bonds7

About [2-[1-[4-[4-[bis(trideuteriomethyl)carbamoyl]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid

[2-[1-[4-[4-[bis(trideuteriomethyl)carbamoyl]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid (PubChem CID 177301462) has the molecular formula C25H31BN4O3 and a molecular weight of 452.40 g/mol. Its IUPAC name is [2-[1-[4-[4-[bis(trideuteriomethyl)carbamoyl]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid.

Molecular Properties

Compound Name[2-[1-[4-[4-[bis(trideuteriomethyl)carbamoyl]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid
PubChem CID177301462
Molecular FormulaC25H31BN4O3
Molecular Weight452.40 g/mol
Exact Mass452.29
IUPAC Name[2-[1-[4-[4-[bis(trideuteriomethyl)carbamoyl]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid
SMILES[2H]C([2H])([2H])N(C(=O)c1ccc(C2=CCN(C(C)c3cc4c(B(O)O)ccnc4n3C)CC2)c(C)c1)C([2H])([2H])[2H]
InChIInChI=1S/C25H31BN4O3/c1-16-14-19(25(31)28(3)4)6-7-20(16)18-9-12-30(13-10-18)17(2)23-15-21-22(26(32)33)8-11-27-24(21)29(23)5/h6-9,11,14-15,17,32-33H,10,12-13H2,1-5H3/i3D3,4D3
InChIKeyHCALOSQLTKNGBL-LIJFRPJRSA-N
XLogP2.11
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[1-[4-[4-[bis(trideuteriomethyl)carbamoyl]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid with MolForge

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Related Compounds

4-[1-[(1S)-1-[4-(5-amino-3-methyl-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)benzamide
CID 177354313
4-[1-[(1S)-1-[1-methyl-4-[6-(methylamino)pyridazin-3-yl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)benzamide
CID 177354175
N,N,3-trimethyl-4-[1-[[1-methyl-4-[methyl(propyl)boranyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
CID 177356436
4-[1-[(1S)-1-[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3-methyl-N,N-bis(trideuteriomethyl)benzamide
CID 177354054
4-[1-[(1R)-1-[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide
CID 177353906
3-fluoro-N,N,5-trimethyl-4-[1-[(1R)-1-[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
CID 177354192
4-[1-[(1S)-1-[4-(4-amino-5-fluoro-2-oxo-1-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide
CID 177300945
3-fluoro-N,N,5-trimethyl-4-[1-[(1S)-1-[1-methyl-4-[5-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
CID 177353897
3-fluoro-4-[1-[(1S)-1-[4-[3-methoxy-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N,5-trimethylbenzamide
CID 177301189
6-[1-[(1S)-1-[4-(4-amino-3-fluoro-2-oxo-1-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-dimethylpyridine-3-carboxamide
CID 177301037
4-[1-[(1S)-1-[4-(4-amino-5-fluoro-2-oxo-1-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoic acid
CID 177300788
3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoic acid
CID 177301261

Frequently Asked Questions

What is the IUPAC name of [2-[1-[4-[4-[bis(trideuteriomethyl)carbamoyl]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid?
The IUPAC name of [2-[1-[4-[4-[bis(trideuteriomethyl)carbamoyl]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid (CID 177301462) is [2-[1-[4-[4-[bis(trideuteriomethyl)carbamoyl]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid.
What is the SMILES notation for [2-[1-[4-[4-[bis(trideuteriomethyl)carbamoyl]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid?
The canonical SMILES for [2-[1-[4-[4-[bis(trideuteriomethyl)carbamoyl]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid is [2H]C([2H])([2H])N(C(=O)c1ccc(C2=CCN(C(C)c3cc4c(B(O)O)ccnc4n3C)CC2)c(C)c1)C([2H])([2H])[2H].
What is the InChIKey of [2-[1-[4-[4-[bis(trideuteriomethyl)carbamoyl]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid?
The InChIKey is HCALOSQLTKNGBL-LIJFRPJRSA-N. The full InChI is InChI=1S/C25H31BN4O3/c1-16-14-19(25(31)28(3)4)6-7-20(16)18-9-12-30(13-10-18)17(2)23-15-21-22(26(32)33)8-11-27-24(21)29(23)5/h6-9,11,14-15,17,32-33H,10,12-13H2,1-5H3/i3D3,4D3.
What are the key properties of [2-[1-[4-[4-[bis(trideuteriomethyl)carbamoyl]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid?
[2-[1-[4-[4-[bis(trideuteriomethyl)carbamoyl]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid has a molecular weight of 452.40 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[4-[4-[bis(trideuteriomethyl)carbamoyl]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid is sourced from PubChem (CID 177301462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).