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

C27H31F3N8O3 — CID 139339147

About tert-butyl (3S)-3-[[4-[6-cyano-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-cyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 139339147) has the molecular formula C27H31F3N8O3 and a molecular weight of 572.59 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[6-cyano-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-cyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 139339147
• Molecular Formula: C27H31F3N8O3
• Molecular Weight: 572.59 g/mol
• Exact Mass: 572.25
• IUPAC Name: tert-butyl (3S)-3-[[4-[6-cyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3nn(C4CCCCO4)c4nc(C#N)ccc34)n2)C1
• InChI: InChI=1S/C27H31F3N8O3/c1-26(2,3)41-25(39)37-11-6-7-17(15-37)34-24-32-14-19(27(28,29)30)22(35-24)21-18-10-9-16(13-31)33-23(18)38(36-21)20-8-4-5-12-40-20/h9-10,14,17,20H,4-8,11-12,15H2,1-3H3,(H,32,34,35)/t17-,20?/m0/s1
• InChIKey: QDOPKFIQNHSNJR-DIMJTDRSSA-N
• XLogP: 5.29
• TPSA: 131.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.59
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[6-cyano-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-cyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 139339147) is tert-butyl (3S)-3-[[4-[6-cyano-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-cyano-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-cyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3nn(C4CCCCO4)c4nc(C#N)ccc34)n2)C1.

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

The InChIKey is QDOPKFIQNHSNJR-DIMJTDRSSA-N. The full InChI is InChI=1S/C27H31F3N8O3/c1-26(2,3)41-25(39)37-11-6-7-17(15-37)34-24-32-14-19(27(28,29)30)22(35-24)21-18-10-9-16(13-31)33-23(18)38(36-21)20-8-4-5-12-40-20/h9-10,14,17,20H,4-8,11-12,15H2,1-3H3,(H,32,34,35)/t17-,20?/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[4-[6-cyano-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-cyano-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 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[6-cyano-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 139339147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).