tert-butyl N-[2-[3-chloro-4-fluoro-2-[1-(7-formyl-5-methylpyrrolo[2,3-b]pyrazin-2-yl)oxyethyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C28H34ClFN4O7 — CID 144894171

About tert-butyl N-[2-[3-chloro-4-fluoro-2-[1-(7-formyl-5-methylpyrrolo[2,3-b]pyrazin-2-yl)oxyethyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[2-[3-chloro-4-fluoro-2-[1-(7-formyl-5-methylpyrrolo[2,3-b]pyrazin-2-yl)oxyethyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 144894171) has the molecular formula C28H34ClFN4O7 and a molecular weight of 593.05 g/mol. Its IUPAC name is tert-butyl N-[2-[3-chloro-4-fluoro-2-[1-(7-formyl-5-methylpyrrolo[2,3-b]pyrazin-2-yl)oxyethyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-chloro-4-fluoro-2-[1-(7-formyl-5-methylpyrrolo[2,3-b]pyrazin-2-yl)oxyethyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 144894171
• Molecular Formula: C28H34ClFN4O7
• Molecular Weight: 593.05 g/mol
• Exact Mass: 592.21
• IUPAC Name: tert-butyl N-[2-[3-chloro-4-fluoro-2-[1-(7-formyl-5-methylpyrrolo[2,3-b]pyrazin-2-yl)oxyethyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(Oc1cnc2c(n1)c(C=O)cn2C)c1c(OCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ccc(F)c1Cl
• InChI: InChI=1S/C28H34ClFN4O7/c1-16(39-20-13-31-24-23(32-20)17(15-35)14-33(24)8)21-19(10-9-18(30)22(21)29)38-12-11-34(25(36)40-27(2,3)4)26(37)41-28(5,6)7/h9-10,13-16H,11-12H2,1-8H3
• InChIKey: RPZSPWNEDLOPGE-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 122.08 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.05
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-chloro-4-fluoro-2-[1-(7-formyl-5-methylpyrrolo[2,3-b]pyrazin-2-yl)oxyethyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[2-[3-chloro-4-fluoro-2-[1-(7-formyl-5-methylpyrrolo[2,3-b]pyrazin-2-yl)oxyethyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 144894171) is tert-butyl N-[2-[3-chloro-4-fluoro-2-[1-(7-formyl-5-methylpyrrolo[2,3-b]pyrazin-2-yl)oxyethyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[3-chloro-4-fluoro-2-[1-(7-formyl-5-methylpyrrolo[2,3-b]pyrazin-2-yl)oxyethyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[3-chloro-4-fluoro-2-[1-(7-formyl-5-methylpyrrolo[2,3-b]pyrazin-2-yl)oxyethyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(Oc1cnc2c(n1)c(C=O)cn2C)c1c(OCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ccc(F)c1Cl.

What is the InChIKey of tert-butyl N-[2-[3-chloro-4-fluoro-2-[1-(7-formyl-5-methylpyrrolo[2,3-b]pyrazin-2-yl)oxyethyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is RPZSPWNEDLOPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClFN4O7/c1-16(39-20-13-31-24-23(32-20)17(15-35)14-33(24)8)21-19(10-9-18(30)22(21)29)38-12-11-34(25(36)40-27(2,3)4)26(37)41-28(5,6)7/h9-10,13-16H,11-12H2,1-8H3.

What are the key properties of tert-butyl N-[2-[3-chloro-4-fluoro-2-[1-(7-formyl-5-methylpyrrolo[2,3-b]pyrazin-2-yl)oxyethyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[2-[3-chloro-4-fluoro-2-[1-(7-formyl-5-methylpyrrolo[2,3-b]pyrazin-2-yl)oxyethyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 593.05 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-chloro-4-fluoro-2-[1-(7-formyl-5-methylpyrrolo[2,3-b]pyrazin-2-yl)oxyethyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 144894171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).