Tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-hydroxyazepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate

C₂₀H₂₇BrF₂N₆O₄S — CID 129411114

About Tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-hydroxyazepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate

Tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-hydroxyazepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate (PubChem CID 129411114) has the molecular formula C₂₀H₂₇BrF₂N₆O₄S and a molecular weight of 565.44 g/mol. Its IUPAC name is tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-hydroxyazepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-hydroxyazepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
• PubChem CID: 129411114
• Molecular Formula: C₂₀H₂₇BrF₂N₆O₄S
• Molecular Weight: 565.44 g/mol
• Exact Mass: 564.10
• IUPAC Name: tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-hydroxyazepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1sc(Br)nc1C(=O)Nc1cnn(CC(F)F)c1N1CCC[C@@H](O)CC1
• InChI: InChI=1S/C20H27BrF2N6O4S/c1-20(2,3)33-19(32)27-16-14(26-18(21)34-16)15(31)25-12-9-24-29(10-13(22)23)17(12)28-7-4-5-11(30)6-8-28/h9,11,13,30H,4-8,10H2,1-3H3,(H,25,31)(H,27,32)/t11-/m1/s1
• InChIKey: RMBWZFBPIQWRHN-LLVKDONJSA-N
• XLogP: 4.32
• TPSA: 121.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.44
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-hydroxyazepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?

The IUPAC name of Tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-hydroxyazepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate (CID 129411114) is tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-hydroxyazepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate.

What is the SMILES notation for Tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-hydroxyazepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?

The canonical SMILES for Tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-hydroxyazepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate is CC(C)(C)OC(=O)Nc1sc(Br)nc1C(=O)Nc1cnn(CC(F)F)c1N1CCC[C@@H](O)CC1.

What is the InChIKey of Tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-hydroxyazepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?

The InChIKey is RMBWZFBPIQWRHN-LLVKDONJSA-N. The full InChI is InChI=1S/C20H27BrF2N6O4S/c1-20(2,3)33-19(32)27-16-14(26-18(21)34-16)15(31)25-12-9-24-29(10-13(22)23)17(12)28-7-4-5-11(30)6-8-28/h9,11,13,30H,4-8,10H2,1-3H3,(H,25,31)(H,27,32)/t11-/m1/s1.

What are the key properties of Tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-hydroxyazepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?

Tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-hydroxyazepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate has a molecular weight of 565.44 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-hydroxyazepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 129411114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 129411114 — identifiers, structure, computed properties (public domain)

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