tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[5-[[[(Z)-3-methylpent-3-en-2-ylidene]amino]methyl]-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methylheptanoate

C30H41FN6O2 — CID 134187369

About tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[5-[[[(Z)-3-methylpent-3-en-2-ylidene]amino]methyl]-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methylheptanoate

tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[5-[[[(Z)-3-methylpent-3-en-2-ylidene]amino]methyl]-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methylheptanoate (PubChem CID 134187369) has the molecular formula C30H41FN6O2 and a molecular weight of 536.70 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[5-[[[(Z)-3-methylpent-3-en-2-ylidene]amino]methyl]-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methylheptanoate.

Molecular Properties

• Compound Name: tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[5-[[[(Z)-3-methylpent-3-en-2-ylidene]amino]methyl]-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methylheptanoate
• PubChem CID: 134187369
• Molecular Formula: C30H41FN6O2
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.33
• IUPAC Name: tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[5-[[[(Z)-3-methylpent-3-en-2-ylidene]amino]methyl]-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methylheptanoate
• SMILES: C/C=C(C)\C(C)=N\Cc1cncc(Nc2nc(N[C@H](CCC)[C@H](C)CC(=O)OC(C)(C)C)c(F)cc2C#N)c1
• InChI: InChI=1S/C30H41FN6O2/c1-9-11-26(20(4)12-27(38)39-30(6,7)8)36-29-25(31)14-23(15-32)28(37-29)35-24-13-22(16-33-18-24)17-34-21(5)19(3)10-2/h10,13-14,16,18,20,26H,9,11-12,17H2,1-8H3,(H2,35,36,37)/b19-10-,34-21+/t20-,26-/m1/s1
• InChIKey: BYQAZJWAZXXVOK-JSWRJYDBSA-N
• XLogP: 7.11
• TPSA: 112.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.70
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[5-[[[(Z)-3-methylpent-3-en-2-ylidene]amino]methyl]-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methylheptanoate?

The IUPAC name of tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[5-[[[(Z)-3-methylpent-3-en-2-ylidene]amino]methyl]-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methylheptanoate (CID 134187369) is tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[5-[[[(Z)-3-methylpent-3-en-2-ylidene]amino]methyl]-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methylheptanoate.

What is the SMILES notation for tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[5-[[[(Z)-3-methylpent-3-en-2-ylidene]amino]methyl]-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methylheptanoate?

The canonical SMILES for tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[5-[[[(Z)-3-methylpent-3-en-2-ylidene]amino]methyl]-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methylheptanoate is C/C=C(C)\C(C)=N\Cc1cncc(Nc2nc(N[C@H](CCC)[C@H](C)CC(=O)OC(C)(C)C)c(F)cc2C#N)c1.

What is the InChIKey of tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[5-[[[(Z)-3-methylpent-3-en-2-ylidene]amino]methyl]-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methylheptanoate?

The InChIKey is BYQAZJWAZXXVOK-JSWRJYDBSA-N. The full InChI is InChI=1S/C30H41FN6O2/c1-9-11-26(20(4)12-27(38)39-30(6,7)8)36-29-25(31)14-23(15-32)28(37-29)35-24-13-22(16-33-18-24)17-34-21(5)19(3)10-2/h10,13-14,16,18,20,26H,9,11-12,17H2,1-8H3,(H2,35,36,37)/b19-10-,34-21+/t20-,26-/m1/s1.

What are the key properties of tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[5-[[[(Z)-3-methylpent-3-en-2-ylidene]amino]methyl]-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methylheptanoate?

tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[5-[[[(Z)-3-methylpent-3-en-2-ylidene]amino]methyl]-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methylheptanoate has a molecular weight of 536.70 g/mol, XLogP of 7.11, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[5-[[[(Z)-3-methylpent-3-en-2-ylidene]amino]methyl]-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methylheptanoate is sourced from PubChem (CID 134187369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).