tert-butyl N-[(3R,4S)-1-[7-(4-chloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-yl]carbamate

C30H41ClFN7O3Si — CID 172719925

About tert-butyl N-[(3R,4S)-1-[7-(4-chloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-yl]carbamate

tert-butyl N-[(3R,4S)-1-[7-(4-chloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-yl]carbamate (PubChem CID 172719925) has the molecular formula C30H41ClFN7O3Si and a molecular weight of 630.24 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-1-[7-(4-chloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R,4S)-1-[7-(4-chloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-yl]carbamate
• PubChem CID: 172719925
• Molecular Formula: C30H41ClFN7O3Si
• Molecular Weight: 630.24 g/mol
• Exact Mass: 629.27
• IUPAC Name: tert-butyl N-[(3R,4S)-1-[7-(4-chloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-yl]carbamate
• SMILES: Cn1cc2c(Cl)c(-c3cn(COCC[Si](C)(C)C)c4nc(N5CC[C@H](NC(=O)OC(C)(C)C)[C@H](F)C5)cnc34)ccc2n1
• InChI: InChI=1S/C30H41ClFN7O3Si/c1-30(2,3)42-29(40)34-24-10-11-38(17-22(24)32)25-14-33-27-20(19-8-9-23-21(26(19)31)15-37(4)36-23)16-39(28(27)35-25)18-41-12-13-43(5,6)7/h8-9,14-16,22,24H,10-13,17-18H2,1-7H3,(H,34,40)/t22-,24+/m1/s1
• InChIKey: GJEPCDLOOLBRMP-VWNXMTODSA-N
• XLogP: 6.39
• TPSA: 99.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.24
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 tert-butyl N-[(3R,4S)-1-[7-(4-chloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R,4S)-1-[7-(4-chloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-yl]carbamate (CID 172719925) is tert-butyl N-[(3R,4S)-1-[7-(4-chloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R,4S)-1-[7-(4-chloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R,4S)-1-[7-(4-chloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-yl]carbamate is Cn1cc2c(Cl)c(-c3cn(COCC[Si](C)(C)C)c4nc(N5CC[C@H](NC(=O)OC(C)(C)C)[C@H](F)C5)cnc34)ccc2n1.

What is the InChIKey of tert-butyl N-[(3R,4S)-1-[7-(4-chloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-yl]carbamate?

The InChIKey is GJEPCDLOOLBRMP-VWNXMTODSA-N. The full InChI is InChI=1S/C30H41ClFN7O3Si/c1-30(2,3)42-29(40)34-24-10-11-38(17-22(24)32)25-14-33-27-20(19-8-9-23-21(26(19)31)15-37(4)36-23)16-39(28(27)35-25)18-41-12-13-43(5,6)7/h8-9,14-16,22,24H,10-13,17-18H2,1-7H3,(H,34,40)/t22-,24+/m1/s1.

What are the key properties of tert-butyl N-[(3R,4S)-1-[7-(4-chloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-yl]carbamate?

tert-butyl N-[(3R,4S)-1-[7-(4-chloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-yl]carbamate has a molecular weight of 630.24 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R,4S)-1-[7-(4-chloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-yl]carbamate is sourced from PubChem (CID 172719925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).