tert-butyl (3S,4R)-3-fluoro-4-[5-methyl-1-[2-methyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate

C28H35FN6O3 — CID 153284297

About tert-butyl (3S,4R)-3-fluoro-4-[5-methyl-1-[2-methyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate

tert-butyl (3S,4R)-3-fluoro-4-[5-methyl-1-[2-methyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate (PubChem CID 153284297) has the molecular formula C28H35FN6O3 and a molecular weight of 522.63 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-fluoro-4-[5-methyl-1-[2-methyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4R)-3-fluoro-4-[5-methyl-1-[2-methyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate
• PubChem CID: 153284297
• Molecular Formula: C28H35FN6O3
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.28
• IUPAC Name: tert-butyl (3S,4R)-3-fluoro-4-[5-methyl-1-[2-methyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate
• SMILES: Cc1nc(N2C[C@@H]3C[C@H]2CO3)cc(-n2ncc3cc(C)c([C@H]4CCN(C(=O)OC(C)(C)C)C[C@H]4F)cc32)n1
• InChI: InChI=1S/C28H35FN6O3/c1-16-8-18-12-30-35(26-11-25(31-17(2)32-26)34-13-20-9-19(34)15-37-20)24(18)10-22(16)21-6-7-33(14-23(21)29)27(36)38-28(3,4)5/h8,10-12,19-21,23H,6-7,9,13-15H2,1-5H3/t19-,20-,21+,23+/m0/s1
• InChIKey: VOLJQQXZASHPNU-NNXSRULWSA-N
• XLogP: 4.47
• TPSA: 85.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-[5-methyl-1-[2-methyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-[5-methyl-1-[2-methyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate (CID 153284297) is tert-butyl (3S,4R)-3-fluoro-4-[5-methyl-1-[2-methyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,4R)-3-fluoro-4-[5-methyl-1-[2-methyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,4R)-3-fluoro-4-[5-methyl-1-[2-methyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate is Cc1nc(N2C[C@@H]3C[C@H]2CO3)cc(-n2ncc3cc(C)c([C@H]4CCN(C(=O)OC(C)(C)C)C[C@H]4F)cc32)n1.

What is the InChIKey of tert-butyl (3S,4R)-3-fluoro-4-[5-methyl-1-[2-methyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate?

The InChIKey is VOLJQQXZASHPNU-NNXSRULWSA-N. The full InChI is InChI=1S/C28H35FN6O3/c1-16-8-18-12-30-35(26-11-25(31-17(2)32-26)34-13-20-9-19(34)15-37-20)24(18)10-22(16)21-6-7-33(14-23(21)29)27(36)38-28(3,4)5/h8,10-12,19-21,23H,6-7,9,13-15H2,1-5H3/t19-,20-,21+,23+/m0/s1.

What are the key properties of tert-butyl (3S,4R)-3-fluoro-4-[5-methyl-1-[2-methyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate?

tert-butyl (3S,4R)-3-fluoro-4-[5-methyl-1-[2-methyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate has a molecular weight of 522.63 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4R)-3-fluoro-4-[5-methyl-1-[2-methyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 153284297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).