(4R)-1-(1,3-benzothiazol-2-yl)-4-[3-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C27H21FN4O2S — CID 136909642

About (4R)-1-(1,3-benzothiazol-2-yl)-4-[3-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4R)-1-(1,3-benzothiazol-2-yl)-4-[3-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136909642) has the molecular formula C27H21FN4O2S and a molecular weight of 484.56 g/mol. Its IUPAC name is (4R)-1-(1,3-benzothiazol-2-yl)-4-[3-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: (4R)-1-(1,3-benzothiazol-2-yl)-4-[3-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 136909642
• Molecular Formula: C27H21FN4O2S
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.14
• IUPAC Name: (4R)-1-(1,3-benzothiazol-2-yl)-4-[3-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• SMILES: Cc1nn(-c2nc3ccccc3s2)c2c1[C@@H](c1cccc(OCc3ccc(F)cc3)c1)CC(=O)N2
• InChI: InChI=1S/C27H21FN4O2S/c1-16-25-21(18-5-4-6-20(13-18)34-15-17-9-11-19(28)12-10-17)14-24(33)30-26(25)32(31-16)27-29-22-7-2-3-8-23(22)35-27/h2-13,21H,14-15H2,1H3,(H,30,33)/t21-/m1/s1
• InChIKey: VZQZMVBTNGBGRU-OAQYLSRUSA-N
• XLogP: 5.98
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(1,3-benzothiazol-2-yl)-4-[3-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The IUPAC name of (4R)-1-(1,3-benzothiazol-2-yl)-4-[3-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136909642) is (4R)-1-(1,3-benzothiazol-2-yl)-4-[3-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

What is the SMILES notation for (4R)-1-(1,3-benzothiazol-2-yl)-4-[3-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The canonical SMILES for (4R)-1-(1,3-benzothiazol-2-yl)-4-[3-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(-c2nc3ccccc3s2)c2c1[C@@H](c1cccc(OCc3ccc(F)cc3)c1)CC(=O)N2.

What is the InChIKey of (4R)-1-(1,3-benzothiazol-2-yl)-4-[3-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The InChIKey is VZQZMVBTNGBGRU-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H21FN4O2S/c1-16-25-21(18-5-4-6-20(13-18)34-15-17-9-11-19(28)12-10-17)14-24(33)30-26(25)32(31-16)27-29-22-7-2-3-8-23(22)35-27/h2-13,21H,14-15H2,1H3,(H,30,33)/t21-/m1/s1.

What are the key properties of (4R)-1-(1,3-benzothiazol-2-yl)-4-[3-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

(4R)-1-(1,3-benzothiazol-2-yl)-4-[3-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 484.56 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-(1,3-benzothiazol-2-yl)-4-[3-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136909642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).