tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

C33H44FN7O4 — CID 158347558

About tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 158347558) has the molecular formula C33H44FN7O4 and a molecular weight of 621.76 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 158347558
• Molecular Formula: C33H44FN7O4
• Molecular Weight: 621.76 g/mol
• Exact Mass: 621.34
• IUPAC Name: tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: Cc1cc(-c2ccnc(Nc3cnn([C@H]4CCN(C(=O)OC(C)(C)C)C[C@@H]4F)c3)n2)ccc1CCC(=O)N1CC(OC(C)C)C1
• InChI: InChI=1S/C33H44FN7O4/c1-21(2)44-26-18-40(19-26)30(42)10-9-23-7-8-24(15-22(23)3)28-11-13-35-31(38-28)37-25-16-36-41(17-25)29-12-14-39(20-27(29)34)32(43)45-33(4,5)6/h7-8,11,13,15-17,21,26-27,29H,9-10,12,14,18-20H2,1-6H3,(H,35,37,38)/t27-,29-/m0/s1
• InChIKey: LRLPAGORKVQYNH-YTMVLYRLSA-N
• XLogP: 5.48
• TPSA: 114.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.76
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 158347558) is tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is Cc1cc(-c2ccnc(Nc3cnn([C@H]4CCN(C(=O)OC(C)(C)C)C[C@@H]4F)c3)n2)ccc1CCC(=O)N1CC(OC(C)C)C1.

What is the InChIKey of tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is LRLPAGORKVQYNH-YTMVLYRLSA-N. The full InChI is InChI=1S/C33H44FN7O4/c1-21(2)44-26-18-40(19-26)30(42)10-9-23-7-8-24(15-22(23)3)28-11-13-35-31(38-28)37-25-16-36-41(17-25)29-12-14-39(20-27(29)34)32(43)45-33(4,5)6/h7-8,11,13,15-17,21,26-27,29H,9-10,12,14,18-20H2,1-6H3,(H,35,37,38)/t27-,29-/m0/s1.

What are the key properties of tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 621.76 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 158347558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).