1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-2-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]ethanone

C27H26F2N6O2 — CID 165094075

About 1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-2-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]ethanone

1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-2-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]ethanone (PubChem CID 165094075) has the molecular formula C27H26F2N6O2 and a molecular weight of 504.54 g/mol. Its IUPAC name is 1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-2-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-2-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]ethanone
• PubChem CID: 165094075
• Molecular Formula: C27H26F2N6O2
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.21
• IUPAC Name: 1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-2-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]ethanone
• SMILES: O=C(Cc1ccc(N2CCC(O)C2)nc1)c1cnc2[nH]nc(N3CCC[C@@H]3c3cc(F)ccc3F)c2c1
• InChI: InChI=1S/C27H26F2N6O2/c28-18-4-5-22(29)20(12-18)23-2-1-8-35(23)27-21-11-17(14-31-26(21)32-33-27)24(37)10-16-3-6-25(30-13-16)34-9-7-19(36)15-34/h3-6,11-14,19,23,36H,1-2,7-10,15H2,(H,31,32,33)/t19?,23-/m1/s1
• InChIKey: XUGKGGHDQADTBY-LEQGEALCSA-N
• XLogP: 3.97
• TPSA: 98.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-2-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]ethanone?

The IUPAC name of 1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-2-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]ethanone (CID 165094075) is 1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-2-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]ethanone.

What is the SMILES notation for 1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-2-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]ethanone?

The canonical SMILES for 1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-2-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]ethanone is O=C(Cc1ccc(N2CCC(O)C2)nc1)c1cnc2[nH]nc(N3CCC[C@@H]3c3cc(F)ccc3F)c2c1.

What is the InChIKey of 1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-2-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]ethanone?

The InChIKey is XUGKGGHDQADTBY-LEQGEALCSA-N. The full InChI is InChI=1S/C27H26F2N6O2/c28-18-4-5-22(29)20(12-18)23-2-1-8-35(23)27-21-11-17(14-31-26(21)32-33-27)24(37)10-16-3-6-25(30-13-16)34-9-7-19(36)15-34/h3-6,11-14,19,23,36H,1-2,7-10,15H2,(H,31,32,33)/t19?,23-/m1/s1.

What are the key properties of 1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-2-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]ethanone?

1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-2-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]ethanone has a molecular weight of 504.54 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-2-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]ethanone is sourced from PubChem (CID 165094075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).