tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[2-(2-methoxyethoxy)-4-pyridinyl]amino]-2-pyridinyl]amino]-3,5-dimethylhexanoate

C26H36FN5O4 — CID 161039856

About tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[2-(2-methoxyethoxy)-4-pyridinyl]amino]-2-pyridinyl]amino]-3,5-dimethylhexanoate

tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[2-(2-methoxyethoxy)-4-pyridinyl]amino]-2-pyridinyl]amino]-3,5-dimethylhexanoate (PubChem CID 161039856) has the molecular formula C26H36FN5O4 and a molecular weight of 501.60 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[2-(2-methoxyethoxy)-4-pyridinyl]amino]-2-pyridinyl]amino]-3,5-dimethylhexanoate.

Molecular Properties

• Compound Name: tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[2-(2-methoxyethoxy)-4-pyridinyl]amino]-2-pyridinyl]amino]-3,5-dimethylhexanoate
• PubChem CID: 161039856
• Molecular Formula: C26H36FN5O4
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.28
• IUPAC Name: tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[2-(2-methoxyethoxy)-4-pyridinyl]amino]-2-pyridinyl]amino]-3,5-dimethylhexanoate
• SMILES: COCCOc1cc(Nc2nc(N[C@H](C(C)C)[C@H](C)CC(=O)OC(C)(C)C)c(F)cc2C#N)ccn1
• InChI: InChI=1S/C26H36FN5O4/c1-16(2)23(17(3)12-22(33)36-26(4,5)6)31-25-20(27)13-18(15-28)24(32-25)30-19-8-9-29-21(14-19)35-11-10-34-7/h8-9,13-14,16-17,23H,10-12H2,1-7H3,(H2,29,30,31,32)/t17-,23-/m1/s1
• InChIKey: UASWKOCGZUUIMN-UZUQRXQVSA-N
• XLogP: 5.06
• TPSA: 118.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.60
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[2-(2-methoxyethoxy)-4-pyridinyl]amino]-2-pyridinyl]amino]-3,5-dimethylhexanoate?

The IUPAC name of tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[2-(2-methoxyethoxy)-4-pyridinyl]amino]-2-pyridinyl]amino]-3,5-dimethylhexanoate (CID 161039856) is tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[2-(2-methoxyethoxy)-4-pyridinyl]amino]-2-pyridinyl]amino]-3,5-dimethylhexanoate.

What is the SMILES notation for tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[2-(2-methoxyethoxy)-4-pyridinyl]amino]-2-pyridinyl]amino]-3,5-dimethylhexanoate?

The canonical SMILES for tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[2-(2-methoxyethoxy)-4-pyridinyl]amino]-2-pyridinyl]amino]-3,5-dimethylhexanoate is COCCOc1cc(Nc2nc(N[C@H](C(C)C)[C@H](C)CC(=O)OC(C)(C)C)c(F)cc2C#N)ccn1.

What is the InChIKey of tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[2-(2-methoxyethoxy)-4-pyridinyl]amino]-2-pyridinyl]amino]-3,5-dimethylhexanoate?

The InChIKey is UASWKOCGZUUIMN-UZUQRXQVSA-N. The full InChI is InChI=1S/C26H36FN5O4/c1-16(2)23(17(3)12-22(33)36-26(4,5)6)31-25-20(27)13-18(15-28)24(32-25)30-19-8-9-29-21(14-19)35-11-10-34-7/h8-9,13-14,16-17,23H,10-12H2,1-7H3,(H2,29,30,31,32)/t17-,23-/m1/s1.

What are the key properties of tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[2-(2-methoxyethoxy)-4-pyridinyl]amino]-2-pyridinyl]amino]-3,5-dimethylhexanoate?

tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[2-(2-methoxyethoxy)-4-pyridinyl]amino]-2-pyridinyl]amino]-3,5-dimethylhexanoate has a molecular weight of 501.60 g/mol, XLogP of 5.06, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[2-(2-methoxyethoxy)-4-pyridinyl]amino]-2-pyridinyl]amino]-3,5-dimethylhexanoate is sourced from PubChem (CID 161039856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).