3-[4-[3,3-bis(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylic acid

C22H22F3N5O5 — CID 175593270

About 3-[4-[3,3-bis(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylic acid

3-[4-[3,3-bis(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylic acid (PubChem CID 175593270) has the molecular formula C22H22F3N5O5 and a molecular weight of 493.44 g/mol. Its IUPAC name is 3-[4-[3,3-bis(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[3,3-bis(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylic acid
• PubChem CID: 175593270
• Molecular Formula: C22H22F3N5O5
• Molecular Weight: 493.44 g/mol
• Exact Mass: 493.16
• IUPAC Name: 3-[4-[3,3-bis(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylic acid
• SMILES: O=C(O)N1CC(c2nn(-c3ccc(OC(F)(F)F)cc3)c3nccc(N4CC(CO)(CO)C4)c23)C1
• InChI: InChI=1S/C22H22F3N5O5/c23-22(24,25)35-15-3-1-14(2-4-15)30-19-17(18(27-30)13-7-28(8-13)20(33)34)16(5-6-26-19)29-9-21(10-29,11-31)12-32/h1-6,13,31-32H,7-12H2,(H,33,34)
• InChIKey: MZBMDNCWDKZTPS-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 124.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.44
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3,3-bis(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylic acid?

The IUPAC name of 3-[4-[3,3-bis(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylic acid (CID 175593270) is 3-[4-[3,3-bis(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylic acid.

What is the SMILES notation for 3-[4-[3,3-bis(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylic acid?

The canonical SMILES for 3-[4-[3,3-bis(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylic acid is O=C(O)N1CC(c2nn(-c3ccc(OC(F)(F)F)cc3)c3nccc(N4CC(CO)(CO)C4)c23)C1.

What is the InChIKey of 3-[4-[3,3-bis(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylic acid?

The InChIKey is MZBMDNCWDKZTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O5/c23-22(24,25)35-15-3-1-14(2-4-15)30-19-17(18(27-30)13-7-28(8-13)20(33)34)16(5-6-26-19)29-9-21(10-29,11-31)12-32/h1-6,13,31-32H,7-12H2,(H,33,34).

What are the key properties of 3-[4-[3,3-bis(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylic acid?

3-[4-[3,3-bis(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylic acid has a molecular weight of 493.44 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3,3-bis(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylic acid is sourced from PubChem (CID 175593270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).