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

C14H15F2N7O2 — CID 168751897

IUPACtrans-(1S,3S)-3-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazolo[3,4-b]pyrazin-1-yl]cyclopentan-1-ol
SMILESO[C@H]1CC[C@H](n2ncc3ncc(Nc4cc(OC(F)F)n[nH]4)nc32)C1
InChIInChI=1S/C14H15F2N7O2/c15-14(16)25-12-4-10(21-22-12)19-11-6-17-9-5-18-23(13(9)20-11)7-1-2-8(24)3-7/h4-8,14,24H,1-3H2,(H2,19,20,21,22)/t7-,8-/m0/s1
InChIKeyKDYXIOKBQLBEPX-YUMQZZPRSA-N
MW351.32 g/mol
LogP1.98
Rot. Bonds5

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

trans-(1S,3S)-3-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazolo[3,4-b]pyrazin-1-yl]cyclopentan-1-ol (PubChem CID 168751897) has the molecular formula C14H15F2N7O2 and a molecular weight of 351.32 g/mol. Its IUPAC name is trans-(1S,3S)-3-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazolo[3,4-b]pyrazin-1-yl]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazolo[3,4-b]pyrazin-1-yl]cyclopentan-1-ol
PubChem CID168751897
Molecular FormulaC14H15F2N7O2
Molecular Weight351.32 g/mol
Exact Mass351.13
IUPAC Nametrans-(1S,3S)-3-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazolo[3,4-b]pyrazin-1-yl]cyclopentan-1-ol
SMILESO[C@H]1CC[C@H](n2ncc3ncc(Nc4cc(OC(F)F)n[nH]4)nc32)C1
InChIInChI=1S/C14H15F2N7O2/c15-14(16)25-12-4-10(21-22-12)19-11-6-17-9-5-18-23(13(9)20-11)7-1-2-8(24)3-7/h4-8,14,24H,1-3H2,(H2,19,20,21,22)/t7-,8-/m0/s1
InChIKeyKDYXIOKBQLBEPX-YUMQZZPRSA-N
XLogP1.98
TPSA113.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazolo[3,4-b]pyrazin-1-yl]cyclopentan-1-ol?
The IUPAC name of trans-(1S,3S)-3-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazolo[3,4-b]pyrazin-1-yl]cyclopentan-1-ol (CID 168751897) is trans-(1S,3S)-3-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazolo[3,4-b]pyrazin-1-yl]cyclopentan-1-ol.
What is the SMILES notation for trans-(1S,3S)-3-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazolo[3,4-b]pyrazin-1-yl]cyclopentan-1-ol?
The canonical SMILES for trans-(1S,3S)-3-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazolo[3,4-b]pyrazin-1-yl]cyclopentan-1-ol is O[C@H]1CC[C@H](n2ncc3ncc(Nc4cc(OC(F)F)n[nH]4)nc32)C1.
What is the InChIKey of trans-(1S,3S)-3-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazolo[3,4-b]pyrazin-1-yl]cyclopentan-1-ol?
The InChIKey is KDYXIOKBQLBEPX-YUMQZZPRSA-N. The full InChI is InChI=1S/C14H15F2N7O2/c15-14(16)25-12-4-10(21-22-12)19-11-6-17-9-5-18-23(13(9)20-11)7-1-2-8(24)3-7/h4-8,14,24H,1-3H2,(H2,19,20,21,22)/t7-,8-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazolo[3,4-b]pyrazin-1-yl]cyclopentan-1-ol?
trans-(1S,3S)-3-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazolo[3,4-b]pyrazin-1-yl]cyclopentan-1-ol has a molecular weight of 351.32 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazolo[3,4-b]pyrazin-1-yl]cyclopentan-1-ol is sourced from PubChem (CID 168751897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).