N-[(3S)-1-[3-(3-fluoro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-dimethylboronamidic acid

C25H37BFN5O2Si — CID 165156724

IUPACN-[(3S)-1-[3-(3-fluoro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-dimethylboronamidic acid
SMILESCB(O)N(C)[C@H]1CCCN(c2ccnc3c2c(-c2ncccc2F)cn3COCC[Si](C)(C)C)C1
InChIInChI=1S/C25H37BFN5O2Si/c1-26(33)30(2)19-8-7-13-31(16-19)22-10-12-29-25-23(22)20(24-21(27)9-6-11-28-24)17-32(25)18-34-14-15-35(3,4)5/h6,9-12,17,19,33H,7-8,13-16,18H2,1-5H3/t19-/m0/s1
InChIKeyVVRBRNNBRHETJH-IBGZPJMESA-N
MW497.50 g/mol
LogP4.56
Rot. Bonds9

About N-[(3S)-1-[3-(3-fluoro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-dimethylboronamidic acid

N-[(3S)-1-[3-(3-fluoro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-dimethylboronamidic acid (PubChem CID 165156724) has the molecular formula C25H37BFN5O2Si and a molecular weight of 497.50 g/mol. Its IUPAC name is N-[(3S)-1-[3-(3-fluoro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-dimethylboronamidic acid.

Molecular Properties

Compound NameN-[(3S)-1-[3-(3-fluoro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-dimethylboronamidic acid
PubChem CID165156724
Molecular FormulaC25H37BFN5O2Si
Molecular Weight497.50 g/mol
Exact Mass497.28
IUPAC NameN-[(3S)-1-[3-(3-fluoro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-dimethylboronamidic acid
SMILESCB(O)N(C)[C@H]1CCCN(c2ccnc3c2c(-c2ncccc2F)cn3COCC[Si](C)(C)C)C1
InChIInChI=1S/C25H37BFN5O2Si/c1-26(33)30(2)19-8-7-13-31(16-19)22-10-12-29-25-23(22)20(24-21(27)9-6-11-28-24)17-32(25)18-34-14-15-35(3,4)5/h6,9-12,17,19,33H,7-8,13-16,18H2,1-5H3/t19-/m0/s1
InChIKeyVVRBRNNBRHETJH-IBGZPJMESA-N
XLogP4.56
TPSA66.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(3S)-1-[3-(3-fluoro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-dimethylboronamidic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 166627766
4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
CID 166631993
1-[2-(4-fluorophenyl)-3-(2-methoxypyrimidin-4-yl)imidazo[1,2-a]pyridin-7-yl]-N,N-dimethylmethanamine
CID 44410709
4-{5-[3-(4-Fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylpyridin-2-yl}morpholine
CID 86268999
4-{5-[3-(4-Fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-4,6-dimethylpyridin-2-yl}morpholine
CID 86269401
US10703755, Example 383
CID 132076885
US10703755, Example 64
CID 132077081
US10703755, Example 370
CID 132077099
US10703755, Example 171
CID 132077311
US10703755, Example 315
CID 132077313
US10703755, Example 397
CID 132077314
US10703755, Example 396
CID 132077315

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[3-(3-fluoro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-dimethylboronamidic acid?
The IUPAC name of N-[(3S)-1-[3-(3-fluoro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-dimethylboronamidic acid (CID 165156724) is N-[(3S)-1-[3-(3-fluoro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-dimethylboronamidic acid.
What is the SMILES notation for N-[(3S)-1-[3-(3-fluoro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-dimethylboronamidic acid?
The canonical SMILES for N-[(3S)-1-[3-(3-fluoro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-dimethylboronamidic acid is CB(O)N(C)[C@H]1CCCN(c2ccnc3c2c(-c2ncccc2F)cn3COCC[Si](C)(C)C)C1.
What is the InChIKey of N-[(3S)-1-[3-(3-fluoro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-dimethylboronamidic acid?
The InChIKey is VVRBRNNBRHETJH-IBGZPJMESA-N. The full InChI is InChI=1S/C25H37BFN5O2Si/c1-26(33)30(2)19-8-7-13-31(16-19)22-10-12-29-25-23(22)20(24-21(27)9-6-11-28-24)17-32(25)18-34-14-15-35(3,4)5/h6,9-12,17,19,33H,7-8,13-16,18H2,1-5H3/t19-/m0/s1.
What are the key properties of N-[(3S)-1-[3-(3-fluoro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-dimethylboronamidic acid?
N-[(3S)-1-[3-(3-fluoro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-dimethylboronamidic acid has a molecular weight of 497.50 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[3-(3-fluoro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-dimethylboronamidic acid is sourced from PubChem (CID 165156724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).