tert-butyl (3S)-3-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C27H31F3N8O3 — CID 162491527

About tert-butyl (3S)-3-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 162491527) has the molecular formula C27H31F3N8O3 and a molecular weight of 572.59 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 162491527
• Molecular Formula: C27H31F3N8O3
• Molecular Weight: 572.59 g/mol
• Exact Mass: 572.25
• IUPAC Name: tert-butyl (3S)-3-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: [C-]#[N+]c1ccc2c(-c3nc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1
• InChI: InChI=1S/C27H31F3N8O3/c1-26(2,3)41-25(39)37-12-7-8-16(15-37)33-24-32-14-18(27(28,29)30)22(35-24)21-17-10-11-19(31-4)34-23(17)38(36-21)20-9-5-6-13-40-20/h10-11,14,16,20H,5-9,12-13,15H2,1-3H3,(H,32,33,35)/t16-,20?/m0/s1
• InChIKey: NWSGKQGLNVCHBE-DJZRFWRSSA-N
• XLogP: 5.97
• TPSA: 111.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.59
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 162491527) is tert-butyl (3S)-3-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is [C-]#[N+]c1ccc2c(-c3nc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1.

What is the InChIKey of tert-butyl (3S)-3-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is NWSGKQGLNVCHBE-DJZRFWRSSA-N. The full InChI is InChI=1S/C27H31F3N8O3/c1-26(2,3)41-25(39)37-12-7-8-16(15-37)33-24-32-14-18(27(28,29)30)22(35-24)21-17-10-11-19(31-4)34-23(17)38(36-21)20-9-5-6-13-40-20/h10-11,14,16,20H,5-9,12-13,15H2,1-3H3,(H,32,33,35)/t16-,20?/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl (3S)-3-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 572.59 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 162491527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).