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

C29H30F2N8O2 — CID 158627376

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

tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-4-(4-fluorophenyl)-3-methylbutanoate (PubChem CID 158627376) has the molecular formula C29H30F2N8O2 and a molecular weight of 560.61 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-4-(4-fluorophenyl)-3-methylbutanoate.

Molecular Properties

• Compound Name: tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-4-(4-fluorophenyl)-3-methylbutanoate
• PubChem CID: 158627376
• Molecular Formula: C29H30F2N8O2
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.25
• IUPAC Name: tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-4-(4-fluorophenyl)-3-methylbutanoate
• SMILES: Cc1ncc(Nc2nc(N[C@H](c3ccc(F)cc3)[C@H](C)CC(=O)OC(C)(C)C)c(F)cc2C#N)cc1-n1nccn1
• InChI: InChI=1S/C29H30F2N8O2/c1-17(12-25(40)41-29(3,4)5)26(19-6-8-21(30)9-7-19)37-28-23(31)13-20(15-32)27(38-28)36-22-14-24(18(2)33-16-22)39-34-10-11-35-39/h6-11,13-14,16-17,26H,12H2,1-5H3,(H2,36,37,38)/t17-,26+/m1/s1
• InChIKey: HYTLFFWEVZARBX-QUGAMOGWSA-N
• XLogP: 5.78
• TPSA: 130.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-4-(4-fluorophenyl)-3-methylbutanoate (CID 158627376) is tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-4-(4-fluorophenyl)-3-methylbutanoate.

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

The canonical SMILES for tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-4-(4-fluorophenyl)-3-methylbutanoate is Cc1ncc(Nc2nc(N[C@H](c3ccc(F)cc3)[C@H](C)CC(=O)OC(C)(C)C)c(F)cc2C#N)cc1-n1nccn1.

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

The InChIKey is HYTLFFWEVZARBX-QUGAMOGWSA-N. The full InChI is InChI=1S/C29H30F2N8O2/c1-17(12-25(40)41-29(3,4)5)26(19-6-8-21(30)9-7-19)37-28-23(31)13-20(15-32)27(38-28)36-22-14-24(18(2)33-16-22)39-34-10-11-35-39/h6-11,13-14,16-17,26H,12H2,1-5H3,(H2,36,37,38)/t17-,26+/m1/s1.

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

tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-4-(4-fluorophenyl)-3-methylbutanoate has a molecular weight of 560.61 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-4-(4-fluorophenyl)-3-methylbutanoate is sourced from PubChem (CID 158627376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).