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

C26H19FN4O2S — CID 136792871

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

(4R)-1-(1,3-benzothiazol-2-yl)-4-[2-[(3-fluorophenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136792871) has the molecular formula C26H19FN4O2S and a molecular weight of 470.53 g/mol. Its IUPAC name is (4R)-1-(1,3-benzothiazol-2-yl)-4-[2-[(3-fluorophenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: (4R)-1-(1,3-benzothiazol-2-yl)-4-[2-[(3-fluorophenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 136792871
• Molecular Formula: C26H19FN4O2S
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.12
• IUPAC Name: (4R)-1-(1,3-benzothiazol-2-yl)-4-[2-[(3-fluorophenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• SMILES: O=C1C[C@@H](c2ccccc2OCc2cccc(F)c2)c2cnn(-c3nc4ccccc4s3)c2N1
• InChI: InChI=1S/C26H19FN4O2S/c27-17-7-5-6-16(12-17)15-33-22-10-3-1-8-18(22)19-13-24(32)30-25-20(19)14-28-31(25)26-29-21-9-2-4-11-23(21)34-26/h1-12,14,19H,13,15H2,(H,30,32)/t19-/m0/s1
• InChIKey: WWMVFWMICASURG-IBGZPJMESA-N
• XLogP: 5.67
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	5.67
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-[2-[(3-fluorophenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The IUPAC name of (4R)-1-(1,3-benzothiazol-2-yl)-4-[2-[(3-fluorophenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136792871) is (4R)-1-(1,3-benzothiazol-2-yl)-4-[2-[(3-fluorophenyl)methoxy]phenyl]-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-[2-[(3-fluorophenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The canonical SMILES for (4R)-1-(1,3-benzothiazol-2-yl)-4-[2-[(3-fluorophenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is O=C1C[C@@H](c2ccccc2OCc2cccc(F)c2)c2cnn(-c3nc4ccccc4s3)c2N1.

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

The InChIKey is WWMVFWMICASURG-IBGZPJMESA-N. The full InChI is InChI=1S/C26H19FN4O2S/c27-17-7-5-6-16(12-17)15-33-22-10-3-1-8-18(22)19-13-24(32)30-25-20(19)14-28-31(25)26-29-21-9-2-4-11-23(21)34-26/h1-12,14,19H,13,15H2,(H,30,32)/t19-/m0/s1.

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

(4R)-1-(1,3-benzothiazol-2-yl)-4-[2-[(3-fluorophenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 470.53 g/mol, XLogP of 5.67, 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-[2-[(3-fluorophenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136792871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).