3-[4-[4-[[5-acetyl-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]pyrazol-1-yl]-1-[1-(3-amino-3-hydroxypropyl)-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

C42H48F3N13O3 — CID 139398649

About 3-[4-[4-[[5-acetyl-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]pyrazol-1-yl]-1-[1-(3-amino-3-hydroxypropyl)-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

3-[4-[4-[[5-acetyl-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]pyrazol-1-yl]-1-[1-(3-amino-3-hydroxypropyl)-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one (PubChem CID 139398649) has the molecular formula C42H48F3N13O3 and a molecular weight of 839.93 g/mol. Its IUPAC name is 3-[4-[4-[[5-acetyl-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]pyrazol-1-yl]-1-[1-(3-amino-3-hydroxypropyl)-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[4-[4-[[5-acetyl-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]pyrazol-1-yl]-1-[1-(3-amino-3-hydroxypropyl)-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• PubChem CID: 139398649
• Molecular Formula: C42H48F3N13O3
• Molecular Weight: 839.93 g/mol
• Exact Mass: 839.40
• IUPAC Name: 3-[4-[4-[[5-acetyl-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]pyrazol-1-yl]-1-[1-(3-amino-3-hydroxypropyl)-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• SMILES: CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(CCC(=O)N5CCc6c(c(Nc7ccc(-c8cnn(C)c8)cc7)nn6CCC(N)O)C5)c4)cc3)nn2CCC(F)(F)F)C1
• InChI: InChI=1S/C42H48F3N13O3/c1-27(59)54-16-11-37-34(25-54)40(52-58(37)20-15-42(43,44)45)49-33-9-5-29(6-10-33)31-22-48-56(24-31)18-14-39(61)55-17-12-36-35(26-55)41(51-57(36)19-13-38(46)60)50-32-7-3-28(4-8-32)30-21-47-53(2)23-30/h3-10,21-24,38,60H,11-20,25-26,46H2,1-2H3,(H,49,52)(H,50,51)
• InChIKey: SEFLOZMZPSLMIB-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 182.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.93
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[5-acetyl-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]pyrazol-1-yl]-1-[1-(3-amino-3-hydroxypropyl)-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one?

The IUPAC name of 3-[4-[4-[[5-acetyl-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]pyrazol-1-yl]-1-[1-(3-amino-3-hydroxypropyl)-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one (CID 139398649) is 3-[4-[4-[[5-acetyl-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]pyrazol-1-yl]-1-[1-(3-amino-3-hydroxypropyl)-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one.

What is the SMILES notation for 3-[4-[4-[[5-acetyl-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]pyrazol-1-yl]-1-[1-(3-amino-3-hydroxypropyl)-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one?

The canonical SMILES for 3-[4-[4-[[5-acetyl-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]pyrazol-1-yl]-1-[1-(3-amino-3-hydroxypropyl)-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one is CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(CCC(=O)N5CCc6c(c(Nc7ccc(-c8cnn(C)c8)cc7)nn6CCC(N)O)C5)c4)cc3)nn2CCC(F)(F)F)C1.

What is the InChIKey of 3-[4-[4-[[5-acetyl-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]pyrazol-1-yl]-1-[1-(3-amino-3-hydroxypropyl)-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one?

The InChIKey is SEFLOZMZPSLMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48F3N13O3/c1-27(59)54-16-11-37-34(25-54)40(52-58(37)20-15-42(43,44)45)49-33-9-5-29(6-10-33)31-22-48-56(24-31)18-14-39(61)55-17-12-36-35(26-55)41(51-57(36)19-13-38(46)60)50-32-7-3-28(4-8-32)30-21-47-53(2)23-30/h3-10,21-24,38,60H,11-20,25-26,46H2,1-2H3,(H,49,52)(H,50,51).

What are the key properties of 3-[4-[4-[[5-acetyl-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]pyrazol-1-yl]-1-[1-(3-amino-3-hydroxypropyl)-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one?

3-[4-[4-[[5-acetyl-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]pyrazol-1-yl]-1-[1-(3-amino-3-hydroxypropyl)-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one has a molecular weight of 839.93 g/mol, XLogP of 5.33, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[[5-acetyl-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]pyrazol-1-yl]-1-[1-(3-amino-3-hydroxypropyl)-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 139398649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).