tert-butyl 3-[1-[2-chloro-4-(trifluoromethoxy)phenyl]-4-ethenylpyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate

C23H22ClF3N4O3 — CID 168825021

IUPACtert-butyl 3-[1-[2-chloro-4-(trifluoromethoxy)phenyl]-4-ethenylpyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate
SMILESC=Cc1ccnc2c1c(C1CN(C(=O)OC(C)(C)C)C1)nn2-c1ccc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C23H22ClF3N4O3/c1-5-13-8-9-28-20-18(13)19(14-11-30(12-14)21(32)34-22(2,3)4)29-31(20)17-7-6-15(10-16(17)24)33-23(25,26)27/h5-10,14H,1,11-12H2,2-4H3
InChIKeyLQVNSTWXUURZLY-UHFFFAOYSA-N
MW494.90 g/mol
LogP5.95
Rot. Bonds4

About tert-butyl 3-[1-[2-chloro-4-(trifluoromethoxy)phenyl]-4-ethenylpyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate

tert-butyl 3-[1-[2-chloro-4-(trifluoromethoxy)phenyl]-4-ethenylpyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate (PubChem CID 168825021) has the molecular formula C23H22ClF3N4O3 and a molecular weight of 494.90 g/mol. Its IUPAC name is tert-butyl 3-[1-[2-chloro-4-(trifluoromethoxy)phenyl]-4-ethenylpyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[2-chloro-4-(trifluoromethoxy)phenyl]-4-ethenylpyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate
PubChem CID168825021
Molecular FormulaC23H22ClF3N4O3
Molecular Weight494.90 g/mol
Exact Mass494.13
IUPAC Nametert-butyl 3-[1-[2-chloro-4-(trifluoromethoxy)phenyl]-4-ethenylpyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate
SMILESC=Cc1ccnc2c1c(C1CN(C(=O)OC(C)(C)C)C1)nn2-c1ccc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C23H22ClF3N4O3/c1-5-13-8-9-28-20-18(13)19(14-11-30(12-14)21(32)34-22(2,3)4)29-31(20)17-7-6-15(10-16(17)24)33-23(25,26)27/h5-10,14H,1,11-12H2,2-4H3
InChIKeyLQVNSTWXUURZLY-UHFFFAOYSA-N
XLogP5.95
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.90
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[2-chloro-4-(trifluoromethoxy)phenyl]-4-ethenylpyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[2-chloro-4-(trifluoromethoxy)phenyl]-4-ethenylpyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate (CID 168825021) is tert-butyl 3-[1-[2-chloro-4-(trifluoromethoxy)phenyl]-4-ethenylpyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[2-chloro-4-(trifluoromethoxy)phenyl]-4-ethenylpyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[2-chloro-4-(trifluoromethoxy)phenyl]-4-ethenylpyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate is C=Cc1ccnc2c1c(C1CN(C(=O)OC(C)(C)C)C1)nn2-c1ccc(OC(F)(F)F)cc1Cl.
What is the InChIKey of tert-butyl 3-[1-[2-chloro-4-(trifluoromethoxy)phenyl]-4-ethenylpyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate?
The InChIKey is LQVNSTWXUURZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O3/c1-5-13-8-9-28-20-18(13)19(14-11-30(12-14)21(32)34-22(2,3)4)29-31(20)17-7-6-15(10-16(17)24)33-23(25,26)27/h5-10,14H,1,11-12H2,2-4H3.
What are the key properties of tert-butyl 3-[1-[2-chloro-4-(trifluoromethoxy)phenyl]-4-ethenylpyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate?
tert-butyl 3-[1-[2-chloro-4-(trifluoromethoxy)phenyl]-4-ethenylpyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate has a molecular weight of 494.90 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[2-chloro-4-(trifluoromethoxy)phenyl]-4-ethenylpyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate is sourced from PubChem (CID 168825021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).