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

C28H33ClF2N8OSi — CID 173109935

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

3-[(3S)-1-[3-chloro-4-(difluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (PubChem CID 173109935) has the molecular formula C28H33ClF2N8OSi and a molecular weight of 599.16 g/mol. Its IUPAC name is 3-[(3S)-1-[3-chloro-4-(difluoromethyl)-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: 3-[(3S)-1-[3-chloro-4-(difluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
• PubChem CID: 173109935
• Molecular Formula: C28H33ClF2N8OSi
• Molecular Weight: 599.16 g/mol
• Exact Mass: 598.22
• IUPAC Name: 3-[(3S)-1-[3-chloro-4-(difluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
• SMILES: C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)[C@H]4CCN(c5nccc(C(F)F)c5Cl)C4)c3)ncnc21
• InChI: InChI=1S/C28H33ClF2N8OSi/c1-41(2,3)13-12-40-18-38-11-7-22-25(34-17-35-27(22)38)20-14-36-39(16-20)23(4-8-32)19-6-10-37(15-19)28-24(29)21(26(30)31)5-9-33-28/h5,7,9,11,14,16-17,19,23,26H,4,6,10,12-13,15,18H2,1-3H3/t19-,23?/m0/s1
• InChIKey: MIKLNPRPUQFZBT-HSTJUUNISA-N
• XLogP: 6.57
• TPSA: 97.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.16
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[3-chloro-4-(difluoromethyl)-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 3-[(3S)-1-[3-chloro-4-(difluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (CID 173109935) is 3-[(3S)-1-[3-chloro-4-(difluoromethyl)-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 3-[(3S)-1-[3-chloro-4-(difluoromethyl)-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 3-[(3S)-1-[3-chloro-4-(difluoromethyl)-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(CC#N)[C@H]4CCN(c5nccc(C(F)F)c5Cl)C4)c3)ncnc21.

What is the InChIKey of 3-[(3S)-1-[3-chloro-4-(difluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?

The InChIKey is MIKLNPRPUQFZBT-HSTJUUNISA-N. The full InChI is InChI=1S/C28H33ClF2N8OSi/c1-41(2,3)13-12-40-18-38-11-7-22-25(34-17-35-27(22)38)20-14-36-39(16-20)23(4-8-32)19-6-10-37(15-19)28-24(29)21(26(30)31)5-9-33-28/h5,7,9,11,14,16-17,19,23,26H,4,6,10,12-13,15,18H2,1-3H3/t19-,23?/m0/s1.

What are the key properties of 3-[(3S)-1-[3-chloro-4-(difluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?

3-[(3S)-1-[3-chloro-4-(difluoromethyl)-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 599.16 g/mol, XLogP of 6.57, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-1-[3-chloro-4-(difluoromethyl)-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 173109935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).