tert-butyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-methylcarbamate

C24H26FN5O3S — CID 59457747

About tert-butyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-methylcarbamate

tert-butyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-methylcarbamate (PubChem CID 59457747) has the molecular formula C24H26FN5O3S and a molecular weight of 483.57 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-methylcarbamate
• PubChem CID: 59457747
• Molecular Formula: C24H26FN5O3S
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.17
• IUPAC Name: tert-butyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-methylcarbamate
• SMILES: CN(CCn1cc(-c2cc3nccc(Oc4ccc(N)cc4F)c3s2)cn1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H26FN5O3S/c1-24(2,3)33-23(31)29(4)9-10-30-14-15(13-28-30)21-12-18-22(34-21)20(7-8-27-18)32-19-6-5-16(26)11-17(19)25/h5-8,11-14H,9-10,26H2,1-4H3
• InChIKey: VURRFFVKEHXFCR-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-methylcarbamate (CID 59457747) is tert-butyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-methylcarbamate is CN(CCn1cc(-c2cc3nccc(Oc4ccc(N)cc4F)c3s2)cn1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-methylcarbamate?

The InChIKey is VURRFFVKEHXFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O3S/c1-24(2,3)33-23(31)29(4)9-10-30-14-15(13-28-30)21-12-18-22(34-21)20(7-8-27-18)32-19-6-5-16(26)11-17(19)25/h5-8,11-14H,9-10,26H2,1-4H3.

What are the key properties of tert-butyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-methylcarbamate?

tert-butyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-methylcarbamate has a molecular weight of 483.57 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 59457747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).