3-(1-azabicyclo[2.2.2]octan-3-yloxy)-N-[2-[6-[(3-fluoropyrrolidin-1-yl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]benzamide

C31H32FN5O2S — CID 77431514

About 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-N-[2-[6-[(3-fluoropyrrolidin-1-yl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]benzamide

3-(1-azabicyclo[2.2.2]octan-3-yloxy)-N-[2-[6-[(3-fluoropyrrolidin-1-yl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]benzamide (PubChem CID 77431514) has the molecular formula C31H32FN5O2S and a molecular weight of 557.70 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-N-[2-[6-[(3-fluoropyrrolidin-1-yl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-N-[2-[6-[(3-fluoropyrrolidin-1-yl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]benzamide
• PubChem CID: 77431514
• Molecular Formula: C31H32FN5O2S
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.23
• IUPAC Name: 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-N-[2-[6-[(3-fluoropyrrolidin-1-yl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]benzamide
• SMILES: O=C(Nc1ccccc1-c1nc2cc(CN3CCC(F)C3)cnc2s1)c1cccc(OC2CN3CCC2CC3)c1
• InChI: InChI=1S/C31H32FN5O2S/c32-23-10-13-37(18-23)17-20-14-27-31(33-16-20)40-30(35-27)25-6-1-2-7-26(25)34-29(38)22-4-3-5-24(15-22)39-28-19-36-11-8-21(28)9-12-36/h1-7,14-16,21,23,28H,8-13,17-19H2,(H,34,38)
• InChIKey: VTLUGNUALHALIT-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-N-[2-[6-[(3-fluoropyrrolidin-1-yl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]benzamide?

The IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-N-[2-[6-[(3-fluoropyrrolidin-1-yl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]benzamide (CID 77431514) is 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-N-[2-[6-[(3-fluoropyrrolidin-1-yl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]benzamide.

What is the SMILES notation for 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-N-[2-[6-[(3-fluoropyrrolidin-1-yl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]benzamide?

The canonical SMILES for 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-N-[2-[6-[(3-fluoropyrrolidin-1-yl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]benzamide is O=C(Nc1ccccc1-c1nc2cc(CN3CCC(F)C3)cnc2s1)c1cccc(OC2CN3CCC2CC3)c1.

What is the InChIKey of 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-N-[2-[6-[(3-fluoropyrrolidin-1-yl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]benzamide?

The InChIKey is VTLUGNUALHALIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O2S/c32-23-10-13-37(18-23)17-20-14-27-31(33-16-20)40-30(35-27)25-6-1-2-7-26(25)34-29(38)22-4-3-5-24(15-22)39-28-19-36-11-8-21(28)9-12-36/h1-7,14-16,21,23,28H,8-13,17-19H2,(H,34,38).

What are the key properties of 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-N-[2-[6-[(3-fluoropyrrolidin-1-yl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]benzamide?

3-(1-azabicyclo[2.2.2]octan-3-yloxy)-N-[2-[6-[(3-fluoropyrrolidin-1-yl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]benzamide has a molecular weight of 557.70 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-N-[2-[6-[(3-fluoropyrrolidin-1-yl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]benzamide is sourced from PubChem (CID 77431514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).