1-[1-(oxan-4-yl)-3-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C21H22F3N5O2 — CID 156759126

About 1-[1-(oxan-4-yl)-3-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-(oxan-4-yl)-3-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 156759126) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is 1-[1-(oxan-4-yl)-3-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(oxan-4-yl)-3-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 156759126
• Molecular Formula: C21H22F3N5O2
• Molecular Weight: 433.43 g/mol
• Exact Mass: 433.17
• IUPAC Name: 1-[1-(oxan-4-yl)-3-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCc2c(c(-c3c[nH]c4ncc(C(F)(F)F)cc34)nn2C2CCOCC2)C1
• InChI: InChI=1S/C21H22F3N5O2/c1-12(30)28-5-2-18-17(11-28)19(27-29(18)14-3-6-31-7-4-14)16-10-26-20-15(16)8-13(9-25-20)21(22,23)24/h8-10,14H,2-7,11H2,1H3,(H,25,26)
• InChIKey: ZPUGHPBVRCHHDO-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 76.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.43
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-(oxan-4-yl)-3-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[1-(oxan-4-yl)-3-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 156759126) is 1-[1-(oxan-4-yl)-3-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[1-(oxan-4-yl)-3-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[1-(oxan-4-yl)-3-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3c[nH]c4ncc(C(F)(F)F)cc34)nn2C2CCOCC2)C1.

What is the InChIKey of 1-[1-(oxan-4-yl)-3-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is ZPUGHPBVRCHHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-12(30)28-5-2-18-17(11-28)19(27-29(18)14-3-6-31-7-4-14)16-10-26-20-15(16)8-13(9-25-20)21(22,23)24/h8-10,14H,2-7,11H2,1H3,(H,25,26).

What are the key properties of 1-[1-(oxan-4-yl)-3-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[1-(oxan-4-yl)-3-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 433.43 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(oxan-4-yl)-3-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 156759126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).