ethyl (2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-[5-fluoro-1-(2-methylprop-2-enyl)pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

C28H32F2N6O2 — CID 138746864

About ethyl (2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-[5-fluoro-1-(2-methylprop-2-enyl)pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

ethyl (2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-[5-fluoro-1-(2-methylprop-2-enyl)pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 138746864) has the molecular formula C28H32F2N6O2 and a molecular weight of 522.60 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-[5-fluoro-1-(2-methylprop-2-enyl)pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-[5-fluoro-1-(2-methylprop-2-enyl)pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 138746864
• Molecular Formula: C28H32F2N6O2
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.26
• IUPAC Name: ethyl (2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-[5-fluoro-1-(2-methylprop-2-enyl)pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
• SMILES: C=C(C)Cn1nc(-c2nc(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)OCC)c(F)c(C3CC3)n2)c2cc(F)cnc21
• InChI: InChI=1S/C28H32F2N6O2/c1-4-38-28(37)20-15-5-7-16(8-6-15)22(20)32-25-21(30)23(17-9-10-17)33-26(34-25)24-19-11-18(29)12-31-27(19)36(35-24)13-14(2)3/h11-12,15-17,20,22H,2,4-10,13H2,1,3H3,(H,32,33,34)/t15?,16?,20-,22-/m0/s1
• InChIKey: HQLCPKQCIFWOFI-ASEYPMHZSA-N
• XLogP: 5.40
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-[5-fluoro-1-(2-methylprop-2-enyl)pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?

The IUPAC name of ethyl (2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-[5-fluoro-1-(2-methylprop-2-enyl)pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 138746864) is ethyl (2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-[5-fluoro-1-(2-methylprop-2-enyl)pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

What is the SMILES notation for ethyl (2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-[5-fluoro-1-(2-methylprop-2-enyl)pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?

The canonical SMILES for ethyl (2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-[5-fluoro-1-(2-methylprop-2-enyl)pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is C=C(C)Cn1nc(-c2nc(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)OCC)c(F)c(C3CC3)n2)c2cc(F)cnc21.

What is the InChIKey of ethyl (2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-[5-fluoro-1-(2-methylprop-2-enyl)pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?

The InChIKey is HQLCPKQCIFWOFI-ASEYPMHZSA-N. The full InChI is InChI=1S/C28H32F2N6O2/c1-4-38-28(37)20-15-5-7-16(8-6-15)22(20)32-25-21(30)23(17-9-10-17)33-26(34-25)24-19-11-18(29)12-31-27(19)36(35-24)13-14(2)3/h11-12,15-17,20,22H,2,4-10,13H2,1,3H3,(H,32,33,34)/t15?,16?,20-,22-/m0/s1.

What are the key properties of ethyl (2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-[5-fluoro-1-(2-methylprop-2-enyl)pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?

ethyl (2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-[5-fluoro-1-(2-methylprop-2-enyl)pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 522.60 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-[5-fluoro-1-(2-methylprop-2-enyl)pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 138746864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).