6-chloro-4-(4-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile

C20H23ClN4OSi — CID 123555619

IUPAC6-chloro-4-(4-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCc1ccnc(-c2cc(Cl)nc3c2c(C#N)cn3COCC[Si](C)(C)C)c1
InChIInChI=1S/C20H23ClN4OSi/c1-14-5-6-23-17(9-14)16-10-18(21)24-20-19(16)15(11-22)12-25(20)13-26-7-8-27(2,3)4/h5-6,9-10,12H,7-8,13H2,1-4H3
InChIKeyJKSJAQPNHHRVMQ-UHFFFAOYSA-N
MW398.97 g/mol
LogP5.24
Rot. Bonds6

About 6-chloro-4-(4-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile

6-chloro-4-(4-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 123555619) has the molecular formula C20H23ClN4OSi and a molecular weight of 398.97 g/mol. Its IUPAC name is 6-chloro-4-(4-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-(4-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID123555619
Molecular FormulaC20H23ClN4OSi
Molecular Weight398.97 g/mol
Exact Mass398.13
IUPAC Name6-chloro-4-(4-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCc1ccnc(-c2cc(Cl)nc3c2c(C#N)cn3COCC[Si](C)(C)C)c1
InChIInChI=1S/C20H23ClN4OSi/c1-14-5-6-23-17(9-14)16-10-18(21)24-20-19(16)15(11-22)12-25(20)13-26-7-8-27(2,3)4/h5-6,9-10,12H,7-8,13H2,1-4H3
InChIKeyJKSJAQPNHHRVMQ-UHFFFAOYSA-N
XLogP5.24
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.97
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

CID 9895628
CID 9895628
CID 44444205
CID 44444205
CID 11223627
CID 11223627
CID 11749772
CID 11749772
CID 44568638
CID 44568638
CID 49830323
CID 49830323
CID 121309803
CID 121309803
CID 44568715
CID 44568715
CID 1488070
CID 1488070
CID 121309649
CID 121309649
CID 122583994
CID 122583994
CID 71271911
CID 71271911

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(4-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 6-chloro-4-(4-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 123555619) is 6-chloro-4-(4-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-(4-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 6-chloro-4-(4-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile is Cc1ccnc(-c2cc(Cl)nc3c2c(C#N)cn3COCC[Si](C)(C)C)c1.
What is the InChIKey of 6-chloro-4-(4-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is JKSJAQPNHHRVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4OSi/c1-14-5-6-23-17(9-14)16-10-18(21)24-20-19(16)15(11-22)12-25(20)13-26-7-8-27(2,3)4/h5-6,9-10,12H,7-8,13H2,1-4H3.
What are the key properties of 6-chloro-4-(4-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile?
6-chloro-4-(4-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 398.97 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(4-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 123555619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).