(3S)-3-[(3S)-1-(5,6-difluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

C27H32F2N8OSi — CID 66820994

IUPAC(3S)-3-[(3S)-1-(5,6-difluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn([C@@H](CC#N)[C@H]4CCN(c5ccc(F)c(F)n5)C4)c3)ncnc21
InChIInChI=1S/C27H32F2N8OSi/c1-39(2,3)13-12-38-18-36-11-8-21-25(31-17-32-27(21)36)20-14-33-37(16-20)23(6-9-30)19-7-10-35(15-19)24-5-4-22(28)26(29)34-24/h4-5,8,11,14,16-17,19,23H,6-7,10,12-13,15,18H2,1-3H3/t19-,23-/m0/s1
InChIKeyZNYYQVAEGUZVKA-CVDCTZTESA-N
MW550.69 g/mol
LogP5.26
Rot. Bonds10

About (3S)-3-[(3S)-1-(5,6-difluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

(3S)-3-[(3S)-1-(5,6-difluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (PubChem CID 66820994) has the molecular formula C27H32F2N8OSi and a molecular weight of 550.69 g/mol. Its IUPAC name is (3S)-3-[(3S)-1-(5,6-difluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name(3S)-3-[(3S)-1-(5,6-difluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
PubChem CID66820994
Molecular FormulaC27H32F2N8OSi
Molecular Weight550.69 g/mol
Exact Mass550.24
IUPAC Name(3S)-3-[(3S)-1-(5,6-difluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn([C@@H](CC#N)[C@H]4CCN(c5ccc(F)c(F)n5)C4)c3)ncnc21
InChIInChI=1S/C27H32F2N8OSi/c1-39(2,3)13-12-38-18-36-11-8-21-25(31-17-32-27(21)36)20-14-33-37(16-20)23(6-9-30)19-7-10-35(15-19)24-5-4-22(28)26(29)34-24/h4-5,8,11,14,16-17,19,23H,6-7,10,12-13,15,18H2,1-3H3/t19-,23-/m0/s1
InChIKeyZNYYQVAEGUZVKA-CVDCTZTESA-N
XLogP5.26
TPSA97.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.69
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3S)-1-(5,6-difluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The IUPAC name of (3S)-3-[(3S)-1-(5,6-difluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (CID 66820994) is (3S)-3-[(3S)-1-(5,6-difluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for (3S)-3-[(3S)-1-(5,6-difluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for (3S)-3-[(3S)-1-(5,6-difluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn([C@@H](CC#N)[C@H]4CCN(c5ccc(F)c(F)n5)C4)c3)ncnc21.
What is the InChIKey of (3S)-3-[(3S)-1-(5,6-difluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is ZNYYQVAEGUZVKA-CVDCTZTESA-N. The full InChI is InChI=1S/C27H32F2N8OSi/c1-39(2,3)13-12-38-18-36-11-8-21-25(31-17-32-27(21)36)20-14-33-37(16-20)23(6-9-30)19-7-10-35(15-19)24-5-4-22(28)26(29)34-24/h4-5,8,11,14,16-17,19,23H,6-7,10,12-13,15,18H2,1-3H3/t19-,23-/m0/s1.
What are the key properties of (3S)-3-[(3S)-1-(5,6-difluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
(3S)-3-[(3S)-1-(5,6-difluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 550.69 g/mol, XLogP of 5.26, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3S)-1-(5,6-difluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 66820994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).