1,5-bis[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-2,4-bis(3-hydroxyazetidin-1-yl)pentan-3-one

C59H72F2N16O3S2 — CID 156693005

About 1,5-bis[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-2,4-bis(3-hydroxyazetidin-1-yl)pentan-3-one

1,5-bis[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-2,4-bis(3-hydroxyazetidin-1-yl)pentan-3-one (PubChem CID 156693005) has the molecular formula C59H72F2N16O3S2 and a molecular weight of 1155.46 g/mol. Its IUPAC name is 1,5-bis[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-2,4-bis(3-hydroxyazetidin-1-yl)pentan-3-one.

Molecular Properties

• Compound Name: 1,5-bis[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-2,4-bis(3-hydroxyazetidin-1-yl)pentan-3-one
• PubChem CID: 156693005
• Molecular Formula: C59H72F2N16O3S2
• Molecular Weight: 1155.46 g/mol
• Exact Mass: 1154.54
• IUPAC Name: 1,5-bis[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-2,4-bis(3-hydroxyazetidin-1-yl)pentan-3-one
• SMILES: CCN(c1nc(-c2ccc(F)cc2)cs1)c1c2nc(N3CCN(CC(C(=O)C(CN4CCN(c5cc(C)c6nn(CC)c(N(CC)c7nc(-c8ccc(F)cc8)cs7)c6n5)CC4)N4CC(O)C4)N4CC(O)C4)CC3)cc(C)c2nn1CC
• InChI: InChI=1S/C59H72F2N16O3S2/c1-7-74(58-62-45(35-81-58)39-11-15-41(60)16-12-39)56-53-51(66-76(56)9-3)37(5)27-49(64-53)70-23-19-68(20-24-70)33-47(72-29-43(78)30-72)55(80)48(73-31-44(79)32-73)34-69-21-25-71(26-22-69)50-28-38(6)52-54(65-50)57(77(10-4)67-52)75(8-2)59-63-46(36-82-59)40-13-17-42(61)18-14-40/h11-18,27-28,35-36,43-44,47-48,78-79H,7-10,19-26,29-34H2,1-6H3
• InChIKey: CFKAODNJCOKCBC-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 170.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.46
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-2,4-bis(3-hydroxyazetidin-1-yl)pentan-3-one?

The IUPAC name of 1,5-bis[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-2,4-bis(3-hydroxyazetidin-1-yl)pentan-3-one (CID 156693005) is 1,5-bis[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-2,4-bis(3-hydroxyazetidin-1-yl)pentan-3-one.

What is the SMILES notation for 1,5-bis[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-2,4-bis(3-hydroxyazetidin-1-yl)pentan-3-one?

The canonical SMILES for 1,5-bis[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-2,4-bis(3-hydroxyazetidin-1-yl)pentan-3-one is CCN(c1nc(-c2ccc(F)cc2)cs1)c1c2nc(N3CCN(CC(C(=O)C(CN4CCN(c5cc(C)c6nn(CC)c(N(CC)c7nc(-c8ccc(F)cc8)cs7)c6n5)CC4)N4CC(O)C4)N4CC(O)C4)CC3)cc(C)c2nn1CC.

What is the InChIKey of 1,5-bis[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-2,4-bis(3-hydroxyazetidin-1-yl)pentan-3-one?

The InChIKey is CFKAODNJCOKCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H72F2N16O3S2/c1-7-74(58-62-45(35-81-58)39-11-15-41(60)16-12-39)56-53-51(66-76(56)9-3)37(5)27-49(64-53)70-23-19-68(20-24-70)33-47(72-29-43(78)30-72)55(80)48(73-31-44(79)32-73)34-69-21-25-71(26-22-69)50-28-38(6)52-54(65-50)57(77(10-4)67-52)75(8-2)59-63-46(36-82-59)40-13-17-42(61)18-14-40/h11-18,27-28,35-36,43-44,47-48,78-79H,7-10,19-26,29-34H2,1-6H3.

What are the key properties of 1,5-bis[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-2,4-bis(3-hydroxyazetidin-1-yl)pentan-3-one?

1,5-bis[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-2,4-bis(3-hydroxyazetidin-1-yl)pentan-3-one has a molecular weight of 1155.46 g/mol, XLogP of 7.28, 20 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5-bis[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-2,4-bis(3-hydroxyazetidin-1-yl)pentan-3-one is sourced from PubChem (CID 156693005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).