tert-butyl N-[(1S)-1-[3-fluoro-5-[1-methyl-4-[[(2R)-2-methylbut-3-enyl]amino]pyrazol-5-yl]phenyl]but-3-enyl]carbamate

C24H33FN4O2 — CID 151669448

About tert-butyl N-[(1S)-1-[3-fluoro-5-[1-methyl-4-[[(2R)-2-methylbut-3-enyl]amino]pyrazol-5-yl]phenyl]but-3-enyl]carbamate

tert-butyl N-[(1S)-1-[3-fluoro-5-[1-methyl-4-[[(2R)-2-methylbut-3-enyl]amino]pyrazol-5-yl]phenyl]but-3-enyl]carbamate (PubChem CID 151669448) has the molecular formula C24H33FN4O2 and a molecular weight of 428.55 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[3-fluoro-5-[1-methyl-4-[[(2R)-2-methylbut-3-enyl]amino]pyrazol-5-yl]phenyl]but-3-enyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[3-fluoro-5-[1-methyl-4-[[(2R)-2-methylbut-3-enyl]amino]pyrazol-5-yl]phenyl]but-3-enyl]carbamate
• PubChem CID: 151669448
• Molecular Formula: C24H33FN4O2
• Molecular Weight: 428.55 g/mol
• Exact Mass: 428.26
• IUPAC Name: tert-butyl N-[(1S)-1-[3-fluoro-5-[1-methyl-4-[[(2R)-2-methylbut-3-enyl]amino]pyrazol-5-yl]phenyl]but-3-enyl]carbamate
• SMILES: C=CC[C@H](NC(=O)OC(C)(C)C)c1cc(F)cc(-c2c(NC[C@H](C)C=C)cnn2C)c1
• InChI: InChI=1S/C24H33FN4O2/c1-8-10-20(28-23(30)31-24(4,5)6)17-11-18(13-19(25)12-17)22-21(15-27-29(22)7)26-14-16(3)9-2/h8-9,11-13,15-16,20,26H,1-2,10,14H2,3-7H3,(H,28,30)/t16-,20+/m1/s1
• InChIKey: QYFOYNWTNSEUTL-UZLBHIALSA-N
• XLogP: 5.60
• TPSA: 68.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.55
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[3-fluoro-5-[1-methyl-4-[[(2R)-2-methylbut-3-enyl]amino]pyrazol-5-yl]phenyl]but-3-enyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-[3-fluoro-5-[1-methyl-4-[[(2R)-2-methylbut-3-enyl]amino]pyrazol-5-yl]phenyl]but-3-enyl]carbamate (CID 151669448) is tert-butyl N-[(1S)-1-[3-fluoro-5-[1-methyl-4-[[(2R)-2-methylbut-3-enyl]amino]pyrazol-5-yl]phenyl]but-3-enyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1-[3-fluoro-5-[1-methyl-4-[[(2R)-2-methylbut-3-enyl]amino]pyrazol-5-yl]phenyl]but-3-enyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1-[3-fluoro-5-[1-methyl-4-[[(2R)-2-methylbut-3-enyl]amino]pyrazol-5-yl]phenyl]but-3-enyl]carbamate is C=CC[C@H](NC(=O)OC(C)(C)C)c1cc(F)cc(-c2c(NC[C@H](C)C=C)cnn2C)c1.

What is the InChIKey of tert-butyl N-[(1S)-1-[3-fluoro-5-[1-methyl-4-[[(2R)-2-methylbut-3-enyl]amino]pyrazol-5-yl]phenyl]but-3-enyl]carbamate?

The InChIKey is QYFOYNWTNSEUTL-UZLBHIALSA-N. The full InChI is InChI=1S/C24H33FN4O2/c1-8-10-20(28-23(30)31-24(4,5)6)17-11-18(13-19(25)12-17)22-21(15-27-29(22)7)26-14-16(3)9-2/h8-9,11-13,15-16,20,26H,1-2,10,14H2,3-7H3,(H,28,30)/t16-,20+/m1/s1.

What are the key properties of tert-butyl N-[(1S)-1-[3-fluoro-5-[1-methyl-4-[[(2R)-2-methylbut-3-enyl]amino]pyrazol-5-yl]phenyl]but-3-enyl]carbamate?

tert-butyl N-[(1S)-1-[3-fluoro-5-[1-methyl-4-[[(2R)-2-methylbut-3-enyl]amino]pyrazol-5-yl]phenyl]but-3-enyl]carbamate has a molecular weight of 428.55 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-[3-fluoro-5-[1-methyl-4-[[(2R)-2-methylbut-3-enyl]amino]pyrazol-5-yl]phenyl]but-3-enyl]carbamate is sourced from PubChem (CID 151669448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).