tert-butyl (3S,4R)-3-fluoro-4-[5-methyl-1-[2-methyl-6-[3-(oxan-2-yloxy)azetidin-1-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate

C31H41FN6O4 — CID 142743298

About tert-butyl (3S,4R)-3-fluoro-4-[5-methyl-1-[2-methyl-6-[3-(oxan-2-yloxy)azetidin-1-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate

tert-butyl (3S,4R)-3-fluoro-4-[5-methyl-1-[2-methyl-6-[3-(oxan-2-yloxy)azetidin-1-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate (PubChem CID 142743298) has the molecular formula C31H41FN6O4 and a molecular weight of 580.71 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-fluoro-4-[5-methyl-1-[2-methyl-6-[3-(oxan-2-yloxy)azetidin-1-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-[3-(oxan-2-yloxy)azetidin-1-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate
• PubChem CID: 142743298
• Molecular Formula: C31H41FN6O4
• Molecular Weight: 580.71 g/mol
• Exact Mass: 580.32
• IUPAC Name: tert-butyl (3S,4R)-3-fluoro-4-[5-methyl-1-[2-methyl-6-[3-(oxan-2-yloxy)azetidin-1-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate
• SMILES: Cc1nc(N2CC(OC3CCCCO3)C2)cc(-n2ncc3cc(C)c([C@H]4CCN(C(=O)OC(C)(C)C)C[C@H]4F)cc32)n1
• InChI: InChI=1S/C31H41FN6O4/c1-19-12-21-15-33-38(26(21)13-24(19)23-9-10-36(18-25(23)32)30(39)42-31(3,4)5)28-14-27(34-20(2)35-28)37-16-22(17-37)41-29-8-6-7-11-40-29/h12-15,22-23,25,29H,6-11,16-18H2,1-5H3/t23-,25-,29?/m1/s1
• InChIKey: QWZQPUMTJRLHFX-WXRWGJROSA-N
• XLogP: 5.23
• TPSA: 94.84 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.71
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-[5-methyl-1-[2-methyl-6-[3-(oxan-2-yloxy)azetidin-1-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-[3-(oxan-2-yloxy)azetidin-1-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate (CID 142743298) is tert-butyl (3S,4R)-3-fluoro-4-[5-methyl-1-[2-methyl-6-[3-(oxan-2-yloxy)azetidin-1-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-[3-(oxan-2-yloxy)azetidin-1-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-[3-(oxan-2-yloxy)azetidin-1-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate is Cc1nc(N2CC(OC3CCCCO3)C2)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-[3-(oxan-2-yloxy)azetidin-1-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate?

The InChIKey is QWZQPUMTJRLHFX-WXRWGJROSA-N. The full InChI is InChI=1S/C31H41FN6O4/c1-19-12-21-15-33-38(26(21)13-24(19)23-9-10-36(18-25(23)32)30(39)42-31(3,4)5)28-14-27(34-20(2)35-28)37-16-22(17-37)41-29-8-6-7-11-40-29/h12-15,22-23,25,29H,6-11,16-18H2,1-5H3/t23-,25-,29?/m1/s1.

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

tert-butyl (3S,4R)-3-fluoro-4-[5-methyl-1-[2-methyl-6-[3-(oxan-2-yloxy)azetidin-1-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate has a molecular weight of 580.71 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 9 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-[3-(oxan-2-yloxy)azetidin-1-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 142743298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).