cyclopropyl-[(3S)-3-[[3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-6-yl]phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone

C30H38N6O2Si — CID 86691133

About cyclopropyl-[(3S)-3-[[3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-6-yl]phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone

cyclopropyl-[(3S)-3-[[3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-6-yl]phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 86691133) has the molecular formula C30H38N6O2Si and a molecular weight of 542.76 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[[3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-6-yl]phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: cyclopropyl-[(3S)-3-[[3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-6-yl]phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
• PubChem CID: 86691133
• Molecular Formula: C30H38N6O2Si
• Molecular Weight: 542.76 g/mol
• Exact Mass: 542.28
• IUPAC Name: cyclopropyl-[(3S)-3-[[3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-6-yl]phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
• SMILES: C[Si](C)(C)CCOCn1ccc2ncc(-c3ccc(-c4nncn4C[C@@H]4CCN(C(=O)C5CC5)C4)cc3)cc21
• InChI: InChI=1S/C30H38N6O2Si/c1-39(2,3)15-14-38-21-35-13-11-27-28(35)16-26(17-31-27)23-4-6-24(7-5-23)29-33-32-20-36(29)19-22-10-12-34(18-22)30(37)25-8-9-25/h4-7,11,13,16-17,20,22,25H,8-10,12,14-15,18-19,21H2,1-3H3/t22-/m1/s1
• InChIKey: RZISUSKITATFOY-JOCHJYFZSA-N
• XLogP: 5.53
• TPSA: 78.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.76
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 cyclopropyl-[(3S)-3-[[3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-6-yl]phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone?

The IUPAC name of cyclopropyl-[(3S)-3-[[3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-6-yl]phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone (CID 86691133) is cyclopropyl-[(3S)-3-[[3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-6-yl]phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for cyclopropyl-[(3S)-3-[[3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-6-yl]phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone?

The canonical SMILES for cyclopropyl-[(3S)-3-[[3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-6-yl]phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone is C[Si](C)(C)CCOCn1ccc2ncc(-c3ccc(-c4nncn4C[C@@H]4CCN(C(=O)C5CC5)C4)cc3)cc21.

What is the InChIKey of cyclopropyl-[(3S)-3-[[3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-6-yl]phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone?

The InChIKey is RZISUSKITATFOY-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H38N6O2Si/c1-39(2,3)15-14-38-21-35-13-11-27-28(35)16-26(17-31-27)23-4-6-24(7-5-23)29-33-32-20-36(29)19-22-10-12-34(18-22)30(37)25-8-9-25/h4-7,11,13,16-17,20,22,25H,8-10,12,14-15,18-19,21H2,1-3H3/t22-/m1/s1.

What are the key properties of cyclopropyl-[(3S)-3-[[3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-6-yl]phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone?

cyclopropyl-[(3S)-3-[[3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-6-yl]phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 542.76 g/mol, XLogP of 5.53, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[(3S)-3-[[3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-6-yl]phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 86691133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).