1-[3-[4-[3-(difluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C28H37F3N6O3S — CID 130439830

About 1-[3-[4-[3-(difluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[4-[3-(difluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 130439830) has the molecular formula C28H37F3N6O3S and a molecular weight of 594.70 g/mol. Its IUPAC name is 1-[3-[4-[3-(difluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[4-[3-(difluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 130439830
• Molecular Formula: C28H37F3N6O3S
• Molecular Weight: 594.70 g/mol
• Exact Mass: 594.26
• IUPAC Name: 1-[3-[4-[3-(difluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCc2c(c(Nc3ccc(-c4cn(COCCS(C)(C)C)nc4C(F)F)cc3F)nn2C2CCOC2)C1
• InChI: InChI=1S/C28H37F3N6O3S/c1-18(38)35-9-7-25-22(14-35)28(34-37(25)20-8-10-39-16-20)32-24-6-5-19(13-23(24)29)21-15-36(33-26(21)27(30)31)17-40-11-12-41(2,3)4/h5-6,13,15,20,27H,7-12,14,16-17H2,1-4H3,(H,32,34)
• InChIKey: FNCJWWIYZRBMQX-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 86.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.70
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[3-(difluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[3-[4-[3-(difluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 130439830) is 1-[3-[4-[3-(difluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[3-[4-[3-(difluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[3-[4-[3-(difluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(Nc3ccc(-c4cn(COCCS(C)(C)C)nc4C(F)F)cc3F)nn2C2CCOC2)C1.

What is the InChIKey of 1-[3-[4-[3-(difluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is FNCJWWIYZRBMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N6O3S/c1-18(38)35-9-7-25-22(14-35)28(34-37(25)20-8-10-39-16-20)32-24-6-5-19(13-23(24)29)21-15-36(33-26(21)27(30)31)17-40-11-12-41(2,3)4/h5-6,13,15,20,27H,7-12,14,16-17H2,1-4H3,(H,32,34).

What are the key properties of 1-[3-[4-[3-(difluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[3-[4-[3-(difluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 594.70 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[3-(difluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 130439830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).