3-[(1S)-3-(1H-pyrrolo[2,3-b]pyridin-6-yl)cyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

C30H38N8OSi — CID 70835797

IUPAC3-[(1S)-3-(1H-pyrrolo[2,3-b]pyridin-6-yl)cyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)-5,6-dihydropyrrolo[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/C30H38N8OSi/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/h6-7,9,12,17-19,22-23,27H,4-5,8,10,13-16,20H2,1-3H3,(H,32,36)/t22?,23-,27?/m0/s1
InChIKeyQFYICRCJYVGQFJ-CPXZFZLSSA-N
MW554.78 g/mol
LogP5.93
Rot. Bonds10

About 3-[(1S)-3-(1H-pyrrolo[2,3-b]pyridin-6-yl)cyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)-5,6-dihydropyrrolo[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)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (PubChem CID 70835797) has the molecular formula C30H38N8OSi and a molecular weight of 554.78 g/mol. Its IUPAC name is 3-[(1S)-3-(1H-pyrrolo[2,3-b]pyridin-6-yl)cyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)-5,6-dihydropyrrolo[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)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
PubChem CID70835797
Molecular FormulaC30H38N8OSi
Molecular Weight554.78 g/mol
Exact Mass554.29
IUPAC Name3-[(1S)-3-(1H-pyrrolo[2,3-b]pyridin-6-yl)cyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)-5,6-dihydropyrrolo[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/C30H38N8OSi/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/h6-7,9,12,17-19,22-23,27H,4-5,8,10,13-16,20H2,1-3H3,(H,32,36)/t22?,23-,27?/m0/s1
InChIKeyQFYICRCJYVGQFJ-CPXZFZLSSA-N
XLogP5.93
TPSA108.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.78
LogP ≤ 55.93
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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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)-5,6-dihydropyrrolo[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)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (CID 70835797) is 3-[(1S)-3-(1H-pyrrolo[2,3-b]pyridin-6-yl)cyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)-5,6-dihydropyrrolo[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)-5,6-dihydropyrrolo[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)-5,6-dihydropyrrolo[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)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is QFYICRCJYVGQFJ-CPXZFZLSSA-N. The full InChI is InChI=1S/C30H38N8OSi/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/h6-7,9,12,17-19,22-23,27H,4-5,8,10,13-16,20H2,1-3H3,(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)-5,6-dihydropyrrolo[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)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 554.78 g/mol, XLogP of 5.93, 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)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 70835797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).