(2S)-3-[4-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazolo[3,4-b]pyrazin-1-yl]phenyl]-2-methylpropan-1-ol

C19H19F2N7O2 — CID 175545348

About (2S)-3-[4-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazolo[3,4-b]pyrazin-1-yl]phenyl]-2-methylpropan-1-ol

(2S)-3-[4-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazolo[3,4-b]pyrazin-1-yl]phenyl]-2-methylpropan-1-ol (PubChem CID 175545348) has the molecular formula C19H19F2N7O2 and a molecular weight of 415.40 g/mol. Its IUPAC name is (2S)-3-[4-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazolo[3,4-b]pyrazin-1-yl]phenyl]-2-methylpropan-1-ol.

Molecular Properties

• Compound Name: (2S)-3-[4-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazolo[3,4-b]pyrazin-1-yl]phenyl]-2-methylpropan-1-ol
• PubChem CID: 175545348
• Molecular Formula: C19H19F2N7O2
• Molecular Weight: 415.40 g/mol
• Exact Mass: 415.16
• IUPAC Name: (2S)-3-[4-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazolo[3,4-b]pyrazin-1-yl]phenyl]-2-methylpropan-1-ol
• SMILES: C[C@H](CO)Cc1ccc(-n2ncc3ncc(Nc4cc(OC(F)F)n[nH]4)nc32)cc1
• InChI: InChI=1S/C19H19F2N7O2/c1-11(10-29)6-12-2-4-13(5-3-12)28-18-14(8-23-28)22-9-16(25-18)24-15-7-17(27-26-15)30-19(20)21/h2-5,7-9,11,19,29H,6,10H2,1H3,(H2,24,25,26,27)/t11-/m0/s1
• InChIKey: HIISNTYKGCIQEZ-NSHDSACASA-N
• XLogP: 3.05
• TPSA: 113.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.40
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazolo[3,4-b]pyrazin-1-yl]phenyl]-2-methylpropan-1-ol?

The IUPAC name of (2S)-3-[4-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazolo[3,4-b]pyrazin-1-yl]phenyl]-2-methylpropan-1-ol (CID 175545348) is (2S)-3-[4-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazolo[3,4-b]pyrazin-1-yl]phenyl]-2-methylpropan-1-ol.

What is the SMILES notation for (2S)-3-[4-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazolo[3,4-b]pyrazin-1-yl]phenyl]-2-methylpropan-1-ol?

The canonical SMILES for (2S)-3-[4-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazolo[3,4-b]pyrazin-1-yl]phenyl]-2-methylpropan-1-ol is C[C@H](CO)Cc1ccc(-n2ncc3ncc(Nc4cc(OC(F)F)n[nH]4)nc32)cc1.

What is the InChIKey of (2S)-3-[4-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazolo[3,4-b]pyrazin-1-yl]phenyl]-2-methylpropan-1-ol?

The InChIKey is HIISNTYKGCIQEZ-NSHDSACASA-N. The full InChI is InChI=1S/C19H19F2N7O2/c1-11(10-29)6-12-2-4-13(5-3-12)28-18-14(8-23-28)22-9-16(25-18)24-15-7-17(27-26-15)30-19(20)21/h2-5,7-9,11,19,29H,6,10H2,1H3,(H2,24,25,26,27)/t11-/m0/s1.

What are the key properties of (2S)-3-[4-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazolo[3,4-b]pyrazin-1-yl]phenyl]-2-methylpropan-1-ol?

(2S)-3-[4-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazolo[3,4-b]pyrazin-1-yl]phenyl]-2-methylpropan-1-ol has a molecular weight of 415.40 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazolo[3,4-b]pyrazin-1-yl]phenyl]-2-methylpropan-1-ol is sourced from PubChem (CID 175545348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).