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

C27H32BrFN8OSi — CID 87167694

IUPAC(3S)-3-[(3S)-1-(6-bromo-3-fluoro-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(c5nc(Br)ccc5F)C4)c3)ncnc21
InChIInChI=1S/C27H32BrFN8OSi/c1-39(2,3)13-12-38-18-36-11-8-21-25(31-17-32-26(21)36)20-14-33-37(16-20)23(6-9-30)19-7-10-35(15-19)27-22(29)4-5-24(28)34-27/h4-5,8,11,14,16-17,19,23H,6-7,10,12-13,15,18H2,1-3H3/t19-,23-/m0/s1
InChIKeyJFHMVYSCGVJBLY-CVDCTZTESA-N
MW611.60 g/mol
LogP5.88
Rot. Bonds10

About (3S)-3-[(3S)-1-(6-bromo-3-fluoro-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-(6-bromo-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (PubChem CID 87167694) has the molecular formula C27H32BrFN8OSi and a molecular weight of 611.60 g/mol. Its IUPAC name is (3S)-3-[(3S)-1-(6-bromo-3-fluoro-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-(6-bromo-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
PubChem CID87167694
Molecular FormulaC27H32BrFN8OSi
Molecular Weight611.60 g/mol
Exact Mass610.16
IUPAC Name(3S)-3-[(3S)-1-(6-bromo-3-fluoro-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(c5nc(Br)ccc5F)C4)c3)ncnc21
InChIInChI=1S/C27H32BrFN8OSi/c1-39(2,3)13-12-38-18-36-11-8-21-25(31-17-32-26(21)36)20-14-33-37(16-20)23(6-9-30)19-7-10-35(15-19)27-22(29)4-5-24(28)34-27/h4-5,8,11,14,16-17,19,23H,6-7,10,12-13,15,18H2,1-3H3/t19-,23-/m0/s1
InChIKeyJFHMVYSCGVJBLY-CVDCTZTESA-N
XLogP5.88
TPSA97.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.60
LogP ≤ 55.88
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-(6-bromo-3-fluoro-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-(6-bromo-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (CID 87167694) is (3S)-3-[(3S)-1-(6-bromo-3-fluoro-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-(6-bromo-3-fluoro-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-(6-bromo-3-fluoro-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(c5nc(Br)ccc5F)C4)c3)ncnc21.
What is the InChIKey of (3S)-3-[(3S)-1-(6-bromo-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is JFHMVYSCGVJBLY-CVDCTZTESA-N. The full InChI is InChI=1S/C27H32BrFN8OSi/c1-39(2,3)13-12-38-18-36-11-8-21-25(31-17-32-26(21)36)20-14-33-37(16-20)23(6-9-30)19-7-10-35(15-19)27-22(29)4-5-24(28)34-27/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-(6-bromo-3-fluoro-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-(6-bromo-3-fluoro-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 611.60 g/mol, XLogP of 5.88, 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-(6-bromo-3-fluoro-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 87167694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).