3-[(1S)-3-(1H-pyrrolo[2,3-b]pyridin-6-yl)cyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

C30H36N8OSi — CID 59589079

IUPAC3-[(1S)-3-(1H-pyrrolo[2,3-b]pyridin-6-yl)cyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)[C@H]4CCC(c5ccc6cc[nH]c6n5)C4)c3)ncnc21
InChIInChI=1S/C30H36N8OSi/c1-40(2,3)15-14-39-20-37-13-10-25-28(33-19-34-30(25)37)24-17-35-38(18-24)27(8-11-31)23-5-4-22(16-23)26-7-6-21-9-12-32-29(21)36-26/h6-7,9-10,12-13,17-19,22-23,27H,4-5,8,14-16,20H2,1-3H3,(H,32,36)/t22?,23-,27?/m0/s1
InChIKeyHDJWEBHPBOVNMH-CPXZFZLSSA-N
MW552.76 g/mol
LogP6.52
Rot. Bonds10

About 3-[(1S)-3-(1H-pyrrolo[2,3-b]pyridin-6-yl)cyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

3-[(1S)-3-(1H-pyrrolo[2,3-b]pyridin-6-yl)cyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (PubChem CID 59589079) has the molecular formula C30H36N8OSi and a molecular weight of 552.76 g/mol. Its IUPAC name is 3-[(1S)-3-(1H-pyrrolo[2,3-b]pyridin-6-yl)cyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[(1S)-3-(1H-pyrrolo[2,3-b]pyridin-6-yl)cyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
PubChem CID59589079
Molecular FormulaC30H36N8OSi
Molecular Weight552.76 g/mol
Exact Mass552.28
IUPAC Name3-[(1S)-3-(1H-pyrrolo[2,3-b]pyridin-6-yl)cyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)[C@H]4CCC(c5ccc6cc[nH]c6n5)C4)c3)ncnc21
InChIInChI=1S/C30H36N8OSi/c1-40(2,3)15-14-39-20-37-13-10-25-28(33-19-34-30(25)37)24-17-35-38(18-24)27(8-11-31)23-5-4-22(16-23)26-7-6-21-9-12-32-29(21)36-26/h6-7,9-10,12-13,17-19,22-23,27H,4-5,8,14-16,20H2,1-3H3,(H,32,36)/t22?,23-,27?/m0/s1
InChIKeyHDJWEBHPBOVNMH-CPXZFZLSSA-N
XLogP6.52
TPSA110.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.76
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-[(1S)-3-(1H-pyrrolo[2,3-b]pyridin-6-yl)cyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile 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

Ruxolitinib
CID 25126798
PP121
CID 24905142
Deuruxolitinib
CID 72704611
(3S)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile
CID 155570095
(3R)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile
CID 155570096
3-[4-[2-(4-piperidin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 155570099
Incb 18424
CID 50878566
Rovadicitinib
CID 121427554
3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-pyrazolyl]propanenitrile
CID 17754772
5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
CID 90292741
3-cyclopentyl-3-[4-[2-(4-piperidin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 162669782
6-(1-methylpyrazol-4-yl)-3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 24871821

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-3-(1H-pyrrolo[2,3-b]pyridin-6-yl)cyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[(1S)-3-(1H-pyrrolo[2,3-b]pyridin-6-yl)cyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (CID 59589079) is 3-[(1S)-3-(1H-pyrrolo[2,3-b]pyridin-6-yl)cyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[(1S)-3-(1H-pyrrolo[2,3-b]pyridin-6-yl)cyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[(1S)-3-(1H-pyrrolo[2,3-b]pyridin-6-yl)cyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)[C@H]4CCC(c5ccc6cc[nH]c6n5)C4)c3)ncnc21.
What is the InChIKey of 3-[(1S)-3-(1H-pyrrolo[2,3-b]pyridin-6-yl)cyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is HDJWEBHPBOVNMH-CPXZFZLSSA-N. The full InChI is InChI=1S/C30H36N8OSi/c1-40(2,3)15-14-39-20-37-13-10-25-28(33-19-34-30(25)37)24-17-35-38(18-24)27(8-11-31)23-5-4-22(16-23)26-7-6-21-9-12-32-29(21)36-26/h6-7,9-10,12-13,17-19,22-23,27H,4-5,8,14-16,20H2,1-3H3,(H,32,36)/t22?,23-,27?/m0/s1.
What are the key properties of 3-[(1S)-3-(1H-pyrrolo[2,3-b]pyridin-6-yl)cyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
3-[(1S)-3-(1H-pyrrolo[2,3-b]pyridin-6-yl)cyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 552.76 g/mol, XLogP of 6.52, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-3-(1H-pyrrolo[2,3-b]pyridin-6-yl)cyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 59589079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).