cyclobuten-1-yl-[3-[1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-3-yl]azetidin-1-yl]methanone

C20H16F3N5O2 — CID 168825033

IUPACcyclobuten-1-yl-[3-[1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-3-yl]azetidin-1-yl]methanone
SMILESO=C(C1=CCC1)N1CC(c2nn(-c3ccc(OC(F)(F)F)cc3)c3nccnc23)C1
InChIInChI=1S/C20H16F3N5O2/c21-20(22,23)30-15-6-4-14(5-7-15)28-18-17(24-8-9-25-18)16(26-28)13-10-27(11-13)19(29)12-2-1-3-12/h2,4-9,13H,1,3,10-11H2
InChIKeyKQRNWDALNMUUOG-UHFFFAOYSA-N
MW415.38 g/mol
LogP3.36
Rot. Bonds4

About cyclobuten-1-yl-[3-[1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-3-yl]azetidin-1-yl]methanone

cyclobuten-1-yl-[3-[1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-3-yl]azetidin-1-yl]methanone (PubChem CID 168825033) has the molecular formula C20H16F3N5O2 and a molecular weight of 415.38 g/mol. Its IUPAC name is cyclobuten-1-yl-[3-[1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-3-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Namecyclobuten-1-yl-[3-[1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-3-yl]azetidin-1-yl]methanone
PubChem CID168825033
Molecular FormulaC20H16F3N5O2
Molecular Weight415.38 g/mol
Exact Mass415.13
IUPAC Namecyclobuten-1-yl-[3-[1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-3-yl]azetidin-1-yl]methanone
SMILESO=C(C1=CCC1)N1CC(c2nn(-c3ccc(OC(F)(F)F)cc3)c3nccnc23)C1
InChIInChI=1S/C20H16F3N5O2/c21-20(22,23)30-15-6-4-14(5-7-15)28-18-17(24-8-9-25-18)16(26-28)13-10-27(11-13)19(29)12-2-1-3-12/h2,4-9,13H,1,3,10-11H2
InChIKeyKQRNWDALNMUUOG-UHFFFAOYSA-N
XLogP3.36
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclobuten-1-yl-[3-[1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-3-yl]azetidin-1-yl]methanone?
The IUPAC name of cyclobuten-1-yl-[3-[1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-3-yl]azetidin-1-yl]methanone (CID 168825033) is cyclobuten-1-yl-[3-[1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-3-yl]azetidin-1-yl]methanone.
What is the SMILES notation for cyclobuten-1-yl-[3-[1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-3-yl]azetidin-1-yl]methanone?
The canonical SMILES for cyclobuten-1-yl-[3-[1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-3-yl]azetidin-1-yl]methanone is O=C(C1=CCC1)N1CC(c2nn(-c3ccc(OC(F)(F)F)cc3)c3nccnc23)C1.
What is the InChIKey of cyclobuten-1-yl-[3-[1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-3-yl]azetidin-1-yl]methanone?
The InChIKey is KQRNWDALNMUUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O2/c21-20(22,23)30-15-6-4-14(5-7-15)28-18-17(24-8-9-25-18)16(26-28)13-10-27(11-13)19(29)12-2-1-3-12/h2,4-9,13H,1,3,10-11H2.
What are the key properties of cyclobuten-1-yl-[3-[1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-3-yl]azetidin-1-yl]methanone?
cyclobuten-1-yl-[3-[1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-3-yl]azetidin-1-yl]methanone has a molecular weight of 415.38 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobuten-1-yl-[3-[1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-3-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 168825033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).