tert-butyl 3-fluoro-4-[5-methyl-1-[2-methyl-6-(3-phenylmethoxycyclobutyl)pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate

C34H40FN5O3 — CID 145234321

About tert-butyl 3-fluoro-4-[5-methyl-1-[2-methyl-6-(3-phenylmethoxycyclobutyl)pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate

tert-butyl 3-fluoro-4-[5-methyl-1-[2-methyl-6-(3-phenylmethoxycyclobutyl)pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate (PubChem CID 145234321) has the molecular formula C34H40FN5O3 and a molecular weight of 585.72 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4-[5-methyl-1-[2-methyl-6-(3-phenylmethoxycyclobutyl)pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-fluoro-4-[5-methyl-1-[2-methyl-6-(3-phenylmethoxycyclobutyl)pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate
• PubChem CID: 145234321
• Molecular Formula: C34H40FN5O3
• Molecular Weight: 585.72 g/mol
• Exact Mass: 585.31
• IUPAC Name: tert-butyl 3-fluoro-4-[5-methyl-1-[2-methyl-6-(3-phenylmethoxycyclobutyl)pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate
• SMILES: Cc1nc(C2CC(OCc3ccccc3)C2)cc(-n2ncc3cc(C)c(C4CCN(C(=O)OC(C)(C)C)CC4F)cc32)n1
• InChI: InChI=1S/C34H40FN5O3/c1-21-13-25-18-36-40(31(25)16-28(21)27-11-12-39(19-29(27)35)33(41)43-34(3,4)5)32-17-30(37-22(2)38-32)24-14-26(15-24)42-20-23-9-7-6-8-10-23/h6-10,13,16-18,24,26-27,29H,11-12,14-15,19-20H2,1-5H3
• InChIKey: MVAXDDPCSWVMJZ-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 82.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.72
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-4-[5-methyl-1-[2-methyl-6-(3-phenylmethoxycyclobutyl)pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-fluoro-4-[5-methyl-1-[2-methyl-6-(3-phenylmethoxycyclobutyl)pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate (CID 145234321) is tert-butyl 3-fluoro-4-[5-methyl-1-[2-methyl-6-(3-phenylmethoxycyclobutyl)pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-fluoro-4-[5-methyl-1-[2-methyl-6-(3-phenylmethoxycyclobutyl)pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-fluoro-4-[5-methyl-1-[2-methyl-6-(3-phenylmethoxycyclobutyl)pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate is Cc1nc(C2CC(OCc3ccccc3)C2)cc(-n2ncc3cc(C)c(C4CCN(C(=O)OC(C)(C)C)CC4F)cc32)n1.

What is the InChIKey of tert-butyl 3-fluoro-4-[5-methyl-1-[2-methyl-6-(3-phenylmethoxycyclobutyl)pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate?

The InChIKey is MVAXDDPCSWVMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40FN5O3/c1-21-13-25-18-36-40(31(25)16-28(21)27-11-12-39(19-29(27)35)33(41)43-34(3,4)5)32-17-30(37-22(2)38-32)24-14-26(15-24)42-20-23-9-7-6-8-10-23/h6-10,13,16-18,24,26-27,29H,11-12,14-15,19-20H2,1-5H3.

What are the key properties of tert-butyl 3-fluoro-4-[5-methyl-1-[2-methyl-6-(3-phenylmethoxycyclobutyl)pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate?

tert-butyl 3-fluoro-4-[5-methyl-1-[2-methyl-6-(3-phenylmethoxycyclobutyl)pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate has a molecular weight of 585.72 g/mol, XLogP of 6.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-fluoro-4-[5-methyl-1-[2-methyl-6-(3-phenylmethoxycyclobutyl)pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 145234321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).