tert-butyl 5-[[4-[[3-(4-aminophenyl)-1-tert-butyl-4-carbamoylpyrazol-5-yl]amino]-2-pyridinyl]oxy]pentanoate

C28H38N6O4 — CID 168945984

About tert-butyl 5-[[4-[[3-(4-aminophenyl)-1-tert-butyl-4-carbamoylpyrazol-5-yl]amino]-2-pyridinyl]oxy]pentanoate

tert-butyl 5-[[4-[[3-(4-aminophenyl)-1-tert-butyl-4-carbamoylpyrazol-5-yl]amino]-2-pyridinyl]oxy]pentanoate (PubChem CID 168945984) has the molecular formula C28H38N6O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is tert-butyl 5-[[4-[[3-(4-aminophenyl)-1-tert-butyl-4-carbamoylpyrazol-5-yl]amino]-2-pyridinyl]oxy]pentanoate.

Molecular Properties

• Compound Name: tert-butyl 5-[[4-[[3-(4-aminophenyl)-1-tert-butyl-4-carbamoylpyrazol-5-yl]amino]-2-pyridinyl]oxy]pentanoate
• PubChem CID: 168945984
• Molecular Formula: C28H38N6O4
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.30
• IUPAC Name: tert-butyl 5-[[4-[[3-(4-aminophenyl)-1-tert-butyl-4-carbamoylpyrazol-5-yl]amino]-2-pyridinyl]oxy]pentanoate
• SMILES: CC(C)(C)OC(=O)CCCCOc1cc(Nc2c(C(N)=O)c(-c3ccc(N)cc3)nn2C(C)(C)C)ccn1
• InChI: InChI=1S/C28H38N6O4/c1-27(2,3)34-26(23(25(30)36)24(33-34)18-10-12-19(29)13-11-18)32-20-14-15-31-21(17-20)37-16-8-7-9-22(35)38-28(4,5)6/h10-15,17H,7-9,16,29H2,1-6H3,(H2,30,36)(H,31,32)
• InChIKey: QCYAADVOAUFNHT-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 147.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[4-[[3-(4-aminophenyl)-1-tert-butyl-4-carbamoylpyrazol-5-yl]amino]-2-pyridinyl]oxy]pentanoate?

The IUPAC name of tert-butyl 5-[[4-[[3-(4-aminophenyl)-1-tert-butyl-4-carbamoylpyrazol-5-yl]amino]-2-pyridinyl]oxy]pentanoate (CID 168945984) is tert-butyl 5-[[4-[[3-(4-aminophenyl)-1-tert-butyl-4-carbamoylpyrazol-5-yl]amino]-2-pyridinyl]oxy]pentanoate.

What is the SMILES notation for tert-butyl 5-[[4-[[3-(4-aminophenyl)-1-tert-butyl-4-carbamoylpyrazol-5-yl]amino]-2-pyridinyl]oxy]pentanoate?

The canonical SMILES for tert-butyl 5-[[4-[[3-(4-aminophenyl)-1-tert-butyl-4-carbamoylpyrazol-5-yl]amino]-2-pyridinyl]oxy]pentanoate is CC(C)(C)OC(=O)CCCCOc1cc(Nc2c(C(N)=O)c(-c3ccc(N)cc3)nn2C(C)(C)C)ccn1.

What is the InChIKey of tert-butyl 5-[[4-[[3-(4-aminophenyl)-1-tert-butyl-4-carbamoylpyrazol-5-yl]amino]-2-pyridinyl]oxy]pentanoate?

The InChIKey is QCYAADVOAUFNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O4/c1-27(2,3)34-26(23(25(30)36)24(33-34)18-10-12-19(29)13-11-18)32-20-14-15-31-21(17-20)37-16-8-7-9-22(35)38-28(4,5)6/h10-15,17H,7-9,16,29H2,1-6H3,(H2,30,36)(H,31,32).

What are the key properties of tert-butyl 5-[[4-[[3-(4-aminophenyl)-1-tert-butyl-4-carbamoylpyrazol-5-yl]amino]-2-pyridinyl]oxy]pentanoate?

tert-butyl 5-[[4-[[3-(4-aminophenyl)-1-tert-butyl-4-carbamoylpyrazol-5-yl]amino]-2-pyridinyl]oxy]pentanoate has a molecular weight of 522.65 g/mol, XLogP of 5.02, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[4-[[3-(4-aminophenyl)-1-tert-butyl-4-carbamoylpyrazol-5-yl]amino]-2-pyridinyl]oxy]pentanoate is sourced from PubChem (CID 168945984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).