N-cyclopropyl-methyl-N-[(3S)-1-[3-pyridazin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]boronamidic acid

C26H39BN6O2Si — CID 165156609

IUPACN-cyclopropyl-methyl-N-[(3S)-1-[3-pyridazin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]boronamidic acid
SMILESCB(O)N(C1CC1)[C@H]1CCCN(c2ccnc3c2c(-c2cccnn2)cn3COCC[Si](C)(C)C)C1
InChIInChI=1S/C26H39BN6O2Si/c1-27(34)33(20-9-10-20)21-7-6-14-31(17-21)24-11-13-28-26-25(24)22(23-8-5-12-29-30-23)18-32(26)19-35-15-16-36(2,3)4/h5,8,11-13,18,20-21,34H,6-7,9-10,14-17,19H2,1-4H3/t21-/m0/s1
InChIKeyCBWILOMKIJNPBL-NRFANRHFSA-N
MW506.54 g/mol
LogP4.35
Rot. Bonds10

About N-cyclopropyl-methyl-N-[(3S)-1-[3-pyridazin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]boronamidic acid

N-cyclopropyl-methyl-N-[(3S)-1-[3-pyridazin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]boronamidic acid (PubChem CID 165156609) has the molecular formula C26H39BN6O2Si and a molecular weight of 506.54 g/mol. Its IUPAC name is N-cyclopropyl-methyl-N-[(3S)-1-[3-pyridazin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]boronamidic acid.

Molecular Properties

Compound NameN-cyclopropyl-methyl-N-[(3S)-1-[3-pyridazin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]boronamidic acid
PubChem CID165156609
Molecular FormulaC26H39BN6O2Si
Molecular Weight506.54 g/mol
Exact Mass506.30
IUPAC NameN-cyclopropyl-methyl-N-[(3S)-1-[3-pyridazin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]boronamidic acid
SMILESCB(O)N(C1CC1)[C@H]1CCCN(c2ccnc3c2c(-c2cccnn2)cn3COCC[Si](C)(C)C)C1
InChIInChI=1S/C26H39BN6O2Si/c1-27(34)33(20-9-10-20)21-7-6-14-31(17-21)24-11-13-28-26-25(24)22(23-8-5-12-29-30-23)18-32(26)19-35-15-16-36(2,3)4/h5,8,11-13,18,20-21,34H,6-7,9-10,14-17,19H2,1-4H3/t21-/m0/s1
InChIKeyCBWILOMKIJNPBL-NRFANRHFSA-N
XLogP4.35
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.54
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-methyl-N-[(3S)-1-[3-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 165156475
N-cyclopropyl-methyl-N-[(3S)-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]boronamidic acid;2-methoxyethyl(trimethyl)silane
CID 167623839
trimethyl-[2-[(3-phenyl-4-pyrrol-1-ylpyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl]silane
CID 146169697
2-[[4-[(5R)-2,6-diazaspiro[4.5]decan-2-yl]-3-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 165156384
2-[[4-[(6S)-1,8-diazaspiro[5.5]undecan-8-yl]-3-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 142530221
tert-butyl 9-[3-pyridazin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2,9-diazaspiro[4.5]decane-2-carboxylate
CID 165156421
trimethyl-[2-[(4-methylsulfanyl-3-phenylpyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl]silane
CID 146169588
13-[(3S)-3-hydroxypyrrolidin-1-yl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
CID 58365043
trimethyl-[2-[[4-(oxolan-3-yloxy)-3-phenylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
CID 146169583
(2S)-1-[methyl-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]amino]-3-phenoxypropan-2-ol
CID 95334988
[2-[4-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]cyclopropyl]methanol
CID 150791440
2-[(4-chloro-3-ethylpyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane
CID 67502225

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-methyl-N-[(3S)-1-[3-pyridazin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]boronamidic acid?
The IUPAC name of N-cyclopropyl-methyl-N-[(3S)-1-[3-pyridazin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]boronamidic acid (CID 165156609) is N-cyclopropyl-methyl-N-[(3S)-1-[3-pyridazin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]boronamidic acid.
What is the SMILES notation for N-cyclopropyl-methyl-N-[(3S)-1-[3-pyridazin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]boronamidic acid?
The canonical SMILES for N-cyclopropyl-methyl-N-[(3S)-1-[3-pyridazin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]boronamidic acid is CB(O)N(C1CC1)[C@H]1CCCN(c2ccnc3c2c(-c2cccnn2)cn3COCC[Si](C)(C)C)C1.
What is the InChIKey of N-cyclopropyl-methyl-N-[(3S)-1-[3-pyridazin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]boronamidic acid?
The InChIKey is CBWILOMKIJNPBL-NRFANRHFSA-N. The full InChI is InChI=1S/C26H39BN6O2Si/c1-27(34)33(20-9-10-20)21-7-6-14-31(17-21)24-11-13-28-26-25(24)22(23-8-5-12-29-30-23)18-32(26)19-35-15-16-36(2,3)4/h5,8,11-13,18,20-21,34H,6-7,9-10,14-17,19H2,1-4H3/t21-/m0/s1.
What are the key properties of N-cyclopropyl-methyl-N-[(3S)-1-[3-pyridazin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]boronamidic acid?
N-cyclopropyl-methyl-N-[(3S)-1-[3-pyridazin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]boronamidic acid has a molecular weight of 506.54 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-methyl-N-[(3S)-1-[3-pyridazin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]boronamidic acid is sourced from PubChem (CID 165156609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).