N-[(3S)-1-[3-(6-fluoro-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-dimethylboronamidic acid

C25H37BFN5O2Si — CID 165156431

IUPACN-[(3S)-1-[3-(6-fluoro-3-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(-c2ccc(F)nc2)cn3COCC[Si](C)(C)C)C1
InChIInChI=1S/C25H37BFN5O2Si/c1-26(33)30(2)20-7-6-12-31(16-20)22-10-11-28-25-24(22)21(19-8-9-23(27)29-15-19)17-32(25)18-34-13-14-35(3,4)5/h8-11,15,17,20,33H,6-7,12-14,16,18H2,1-5H3/t20-/m0/s1
InChIKeyOJUZWDOCRZTCAS-FQEVSTJZSA-N
MW497.50 g/mol
LogP4.56
Rot. Bonds9

About N-[(3S)-1-[3-(6-fluoro-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-dimethylboronamidic acid

N-[(3S)-1-[3-(6-fluoro-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-dimethylboronamidic acid (PubChem CID 165156431) has the molecular formula C25H37BFN5O2Si and a molecular weight of 497.50 g/mol. Its IUPAC name is N-[(3S)-1-[3-(6-fluoro-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-dimethylboronamidic acid.

Molecular Properties

Compound NameN-[(3S)-1-[3-(6-fluoro-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-dimethylboronamidic acid
PubChem CID165156431
Molecular FormulaC25H37BFN5O2Si
Molecular Weight497.50 g/mol
Exact Mass497.28
IUPAC NameN-[(3S)-1-[3-(6-fluoro-3-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(-c2ccc(F)nc2)cn3COCC[Si](C)(C)C)C1
InChIInChI=1S/C25H37BFN5O2Si/c1-26(33)30(2)20-7-6-12-31(16-20)22-10-11-28-25-24(22)21(19-8-9-23(27)29-15-19)17-32(25)18-34-13-14-35(3,4)5/h8-11,15,17,20,33H,6-7,12-14,16,18H2,1-5H3/t20-/m0/s1
InChIKeyOJUZWDOCRZTCAS-FQEVSTJZSA-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': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[(3S)-1-[3-(6-fluoro-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-dimethylboronamidic acid with MolForge

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Related Compounds

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
US10703755, Example 390
CID 138676772
US10703755, Example 292
CID 138676785
US10703755, Example 293
CID 138676791
US10703755, Example 391
CID 138676835
US10703755, Example 115
CID 138701024
US10703755, Example 330
CID 138701052
US10703755, Example 68
CID 155818256

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[3-(6-fluoro-3-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-(6-fluoro-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-dimethylboronamidic acid (CID 165156431) is N-[(3S)-1-[3-(6-fluoro-3-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-(6-fluoro-3-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-(6-fluoro-3-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(-c2ccc(F)nc2)cn3COCC[Si](C)(C)C)C1.
What is the InChIKey of N-[(3S)-1-[3-(6-fluoro-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-dimethylboronamidic acid?
The InChIKey is OJUZWDOCRZTCAS-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H37BFN5O2Si/c1-26(33)30(2)20-7-6-12-31(16-20)22-10-11-28-25-24(22)21(19-8-9-23(27)29-15-19)17-32(25)18-34-13-14-35(3,4)5/h8-11,15,17,20,33H,6-7,12-14,16,18H2,1-5H3/t20-/m0/s1.
What are the key properties of N-[(3S)-1-[3-(6-fluoro-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-dimethylboronamidic acid?
N-[(3S)-1-[3-(6-fluoro-3-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-(6-fluoro-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-dimethylboronamidic acid is sourced from PubChem (CID 165156431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).