4-[4-[4-[[5-butanoyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-(difluoromethyl)-5-fluorophenyl]pyrazol-1-yl]-1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one

C50H57F5N12O4 — CID 139398943

About 4-[4-[4-[[5-butanoyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-(difluoromethyl)-5-fluorophenyl]pyrazol-1-yl]-1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one

4-[4-[4-[[5-butanoyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-(difluoromethyl)-5-fluorophenyl]pyrazol-1-yl]-1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one (PubChem CID 139398943) has the molecular formula C50H57F5N12O4 and a molecular weight of 985.08 g/mol. Its IUPAC name is 4-[4-[4-[[5-butanoyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-(difluoromethyl)-5-fluorophenyl]pyrazol-1-yl]-1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[4-[4-[[5-butanoyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-(difluoromethyl)-5-fluorophenyl]pyrazol-1-yl]-1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
• PubChem CID: 139398943
• Molecular Formula: C50H57F5N12O4
• Molecular Weight: 985.08 g/mol
• Exact Mass: 984.45
• IUPAC Name: 4-[4-[4-[[5-butanoyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-(difluoromethyl)-5-fluorophenyl]pyrazol-1-yl]-1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
• SMILES: CCCC(=O)N1CCc2c(c(Nc3cc(C(F)F)c(-c4cnn(CCCC(=O)N5CCc6c(c(Nc7ccc(-c8cnn(C)c8)c(C(F)F)c7)nn6C6CCOC6)C5)c4)cc3F)nn2C2CCOCC2)C1
• InChI: InChI=1S/C50H57F5N12O4/c1-3-5-45(68)63-15-9-43-40(28-63)50(61-66(43)33-11-17-70-18-12-33)59-42-22-38(48(54)55)36(21-41(42)51)31-24-57-65(26-31)14-4-6-46(69)64-16-10-44-39(27-64)49(60-67(44)34-13-19-71-29-34)58-32-7-8-35(37(20-32)47(52)53)30-23-56-62(2)25-30/h7-8,20-26,33-34,47-48H,3-6,9-19,27-29H2,1-2H3,(H,58,60)(H,59,61)
• InChIKey: XLROXEJLNMQHNB-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 154.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.08
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[5-butanoyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-(difluoromethyl)-5-fluorophenyl]pyrazol-1-yl]-1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one?

The IUPAC name of 4-[4-[4-[[5-butanoyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-(difluoromethyl)-5-fluorophenyl]pyrazol-1-yl]-1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one (CID 139398943) is 4-[4-[4-[[5-butanoyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-(difluoromethyl)-5-fluorophenyl]pyrazol-1-yl]-1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one.

What is the SMILES notation for 4-[4-[4-[[5-butanoyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-(difluoromethyl)-5-fluorophenyl]pyrazol-1-yl]-1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one?

The canonical SMILES for 4-[4-[4-[[5-butanoyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-(difluoromethyl)-5-fluorophenyl]pyrazol-1-yl]-1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one is CCCC(=O)N1CCc2c(c(Nc3cc(C(F)F)c(-c4cnn(CCCC(=O)N5CCc6c(c(Nc7ccc(-c8cnn(C)c8)c(C(F)F)c7)nn6C6CCOC6)C5)c4)cc3F)nn2C2CCOCC2)C1.

What is the InChIKey of 4-[4-[4-[[5-butanoyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-(difluoromethyl)-5-fluorophenyl]pyrazol-1-yl]-1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one?

The InChIKey is XLROXEJLNMQHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H57F5N12O4/c1-3-5-45(68)63-15-9-43-40(28-63)50(61-66(43)33-11-17-70-18-12-33)59-42-22-38(48(54)55)36(21-41(42)51)31-24-57-65(26-31)14-4-6-46(69)64-16-10-44-39(27-64)49(60-67(44)34-13-19-71-29-34)58-32-7-8-35(37(20-32)47(52)53)30-23-56-62(2)25-30/h7-8,20-26,33-34,47-48H,3-6,9-19,27-29H2,1-2H3,(H,58,60)(H,59,61).

What are the key properties of 4-[4-[4-[[5-butanoyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-(difluoromethyl)-5-fluorophenyl]pyrazol-1-yl]-1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one?

4-[4-[4-[[5-butanoyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-(difluoromethyl)-5-fluorophenyl]pyrazol-1-yl]-1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one has a molecular weight of 985.08 g/mol, XLogP of 9.21, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[[5-butanoyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-(difluoromethyl)-5-fluorophenyl]pyrazol-1-yl]-1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one is sourced from PubChem (CID 139398943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).