tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-5-phenylpentanoate

C30H33FN8O2 — CID 159231887

About tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-5-phenylpentanoate

tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-5-phenylpentanoate (PubChem CID 159231887) has the molecular formula C30H33FN8O2 and a molecular weight of 556.65 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-5-phenylpentanoate.

Molecular Properties

• Compound Name: tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-5-phenylpentanoate
• PubChem CID: 159231887
• Molecular Formula: C30H33FN8O2
• Molecular Weight: 556.65 g/mol
• Exact Mass: 556.27
• IUPAC Name: tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-5-phenylpentanoate
• SMILES: Cc1ncc(Nc2nc(N[C@H](Cc3ccccc3)[C@H](C)CC(=O)OC(C)(C)C)c(F)cc2C#N)cc1-n1nccn1
• InChI: InChI=1S/C30H33FN8O2/c1-19(13-27(40)41-30(3,4)5)25(14-21-9-7-6-8-10-21)37-29-24(31)15-22(17-32)28(38-29)36-23-16-26(20(2)33-18-23)39-34-11-12-35-39/h6-12,15-16,18-19,25H,13-14H2,1-5H3,(H2,36,37,38)/t19-,25-/m1/s1
• InChIKey: KSZWUIHGXBDXMD-KBMIEXCESA-N
• XLogP: 5.51
• TPSA: 130.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.65
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-5-phenylpentanoate (CID 159231887) is tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-5-phenylpentanoate.

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

The canonical SMILES for tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-5-phenylpentanoate is Cc1ncc(Nc2nc(N[C@H](Cc3ccccc3)[C@H](C)CC(=O)OC(C)(C)C)c(F)cc2C#N)cc1-n1nccn1.

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

The InChIKey is KSZWUIHGXBDXMD-KBMIEXCESA-N. The full InChI is InChI=1S/C30H33FN8O2/c1-19(13-27(40)41-30(3,4)5)25(14-21-9-7-6-8-10-21)37-29-24(31)15-22(17-32)28(38-29)36-23-16-26(20(2)33-18-23)39-34-11-12-35-39/h6-12,15-16,18-19,25H,13-14H2,1-5H3,(H2,36,37,38)/t19-,25-/m1/s1.

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

tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-5-phenylpentanoate has a molecular weight of 556.65 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-5-phenylpentanoate is sourced from PubChem (CID 159231887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).