1-[1-[5-[1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethoxy)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]oxan-2-yl]-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C51H58F2N12O5 — CID 130440179

About 1-[1-[5-[1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethoxy)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]oxan-2-yl]-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-[5-[1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethoxy)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]oxan-2-yl]-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 130440179) has the molecular formula C51H58F2N12O5 and a molecular weight of 957.10 g/mol. Its IUPAC name is 1-[1-[5-[1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethoxy)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]oxan-2-yl]-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-[5-[1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethoxy)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]oxan-2-yl]-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 130440179
• Molecular Formula: C51H58F2N12O5
• Molecular Weight: 957.10 g/mol
• Exact Mass: 956.46
• IUPAC Name: 1-[1-[5-[1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethoxy)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]oxan-2-yl]-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCc2c(c(N3CCC(C4CCC(n5nc(N6CCCc7cc(-c8cnn(C)c8)ccc76)c6c5CCN(C(C)=O)C6)OC4)c4cc(-c5cnn(C)c5)c(OC(F)F)cc43)nn2C2COC2)C1
• InChI: InChI=1S/C51H58F2N12O5/c1-30(66)60-15-12-44-41(25-60)49(56-64(44)37-28-68-29-37)63-17-11-38(40-19-39(36-22-55-59(4)24-36)47(20-46(40)63)70-51(52)53)34-8-10-48(69-27-34)65-45-13-16-61(31(2)67)26-42(45)50(57-65)62-14-5-6-33-18-32(7-9-43(33)62)35-21-54-58(3)23-35/h7,9,18-24,34,37-38,48,51H,5-6,8,10-17,25-29H2,1-4H3
• InChIKey: AQDXMDJYLDUUJV-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 146.07 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.10
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-[1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethoxy)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]oxan-2-yl]-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[1-[5-[1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethoxy)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]oxan-2-yl]-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 130440179) is 1-[1-[5-[1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethoxy)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]oxan-2-yl]-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[1-[5-[1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethoxy)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]oxan-2-yl]-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[1-[5-[1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethoxy)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]oxan-2-yl]-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(N3CCC(C4CCC(n5nc(N6CCCc7cc(-c8cnn(C)c8)ccc76)c6c5CCN(C(C)=O)C6)OC4)c4cc(-c5cnn(C)c5)c(OC(F)F)cc43)nn2C2COC2)C1.

What is the InChIKey of 1-[1-[5-[1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethoxy)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]oxan-2-yl]-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is AQDXMDJYLDUUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H58F2N12O5/c1-30(66)60-15-12-44-41(25-60)49(56-64(44)37-28-68-29-37)63-17-11-38(40-19-39(36-22-55-59(4)24-36)47(20-46(40)63)70-51(52)53)34-8-10-48(69-27-34)65-45-13-16-61(31(2)67)26-42(45)50(57-65)62-14-5-6-33-18-32(7-9-43(33)62)35-21-54-58(3)23-35/h7,9,18-24,34,37-38,48,51H,5-6,8,10-17,25-29H2,1-4H3.

What are the key properties of 1-[1-[5-[1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethoxy)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]oxan-2-yl]-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[1-[5-[1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethoxy)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]oxan-2-yl]-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 957.10 g/mol, XLogP of 7.20, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[5-[1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethoxy)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]oxan-2-yl]-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 130440179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).