N-[(1S,2S)-1-(4-fluorophenyl)-1,3-dihydroxypropan-2-yl]-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.5]octane-8-carboxamide

C29H40FN5O4Si — CID 153308915

About N-[(1S,2S)-1-(4-fluorophenyl)-1,3-dihydroxypropan-2-yl]-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.5]octane-8-carboxamide

N-[(1S,2S)-1-(4-fluorophenyl)-1,3-dihydroxypropan-2-yl]-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.5]octane-8-carboxamide (PubChem CID 153308915) has the molecular formula C29H40FN5O4Si and a molecular weight of 569.75 g/mol. Its IUPAC name is N-[(1S,2S)-1-(4-fluorophenyl)-1,3-dihydroxypropan-2-yl]-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.5]octane-8-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,2S)-1-(4-fluorophenyl)-1,3-dihydroxypropan-2-yl]-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.5]octane-8-carboxamide
• PubChem CID: 153308915
• Molecular Formula: C29H40FN5O4Si
• Molecular Weight: 569.75 g/mol
• Exact Mass: 569.28
• IUPAC Name: N-[(1S,2S)-1-(4-fluorophenyl)-1,3-dihydroxypropan-2-yl]-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.5]octane-8-carboxamide
• SMILES: C[Si](C)(C)CCOCn1ccc2c(N3CCC(C(=O)N[C@@H](CO)[C@@H](O)c4ccc(F)cc4)C4(CC4)C3)ncnc21
• InChI: InChI=1S/C29H40FN5O4Si/c1-40(2,3)15-14-39-19-35-12-8-22-26(31-18-32-27(22)35)34-13-9-23(29(17-34)10-11-29)28(38)33-24(16-36)25(37)20-4-6-21(30)7-5-20/h4-8,12,18,23-25,36-37H,9-11,13-17,19H2,1-3H3,(H,33,38)/t23?,24-,25-/m0/s1
• InChIKey: KRCACNPWJUJTFJ-DJHGOXGWSA-N
• XLogP: 3.70
• TPSA: 112.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.75
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-(4-fluorophenyl)-1,3-dihydroxypropan-2-yl]-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.5]octane-8-carboxamide?

The IUPAC name of N-[(1S,2S)-1-(4-fluorophenyl)-1,3-dihydroxypropan-2-yl]-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.5]octane-8-carboxamide (CID 153308915) is N-[(1S,2S)-1-(4-fluorophenyl)-1,3-dihydroxypropan-2-yl]-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.5]octane-8-carboxamide.

What is the SMILES notation for N-[(1S,2S)-1-(4-fluorophenyl)-1,3-dihydroxypropan-2-yl]-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.5]octane-8-carboxamide?

The canonical SMILES for N-[(1S,2S)-1-(4-fluorophenyl)-1,3-dihydroxypropan-2-yl]-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.5]octane-8-carboxamide is C[Si](C)(C)CCOCn1ccc2c(N3CCC(C(=O)N[C@@H](CO)[C@@H](O)c4ccc(F)cc4)C4(CC4)C3)ncnc21.

What is the InChIKey of N-[(1S,2S)-1-(4-fluorophenyl)-1,3-dihydroxypropan-2-yl]-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.5]octane-8-carboxamide?

The InChIKey is KRCACNPWJUJTFJ-DJHGOXGWSA-N. The full InChI is InChI=1S/C29H40FN5O4Si/c1-40(2,3)15-14-39-19-35-12-8-22-26(31-18-32-27(22)35)34-13-9-23(29(17-34)10-11-29)28(38)33-24(16-36)25(37)20-4-6-21(30)7-5-20/h4-8,12,18,23-25,36-37H,9-11,13-17,19H2,1-3H3,(H,33,38)/t23?,24-,25-/m0/s1.

What are the key properties of N-[(1S,2S)-1-(4-fluorophenyl)-1,3-dihydroxypropan-2-yl]-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.5]octane-8-carboxamide?

N-[(1S,2S)-1-(4-fluorophenyl)-1,3-dihydroxypropan-2-yl]-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.5]octane-8-carboxamide has a molecular weight of 569.75 g/mol, XLogP of 3.70, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S)-1-(4-fluorophenyl)-1,3-dihydroxypropan-2-yl]-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.5]octane-8-carboxamide is sourced from PubChem (CID 153308915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).