2-[[2-ethyl-6-fluoro-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C28H28F2N8O2S — CID 146267757

About 2-[[2-ethyl-6-fluoro-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[2-ethyl-6-fluoro-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 146267757) has the molecular formula C28H28F2N8O2S and a molecular weight of 578.65 g/mol. Its IUPAC name is 2-[[2-ethyl-6-fluoro-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[2-ethyl-6-fluoro-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 146267757
• Molecular Formula: C28H28F2N8O2S
• Molecular Weight: 578.65 g/mol
• Exact Mass: 578.20
• IUPAC Name: 2-[[2-ethyl-6-fluoro-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCn1nc2nc(F)c(N3CCN(C(=O)[C@H]4CCOC4)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C28H28F2N8O2S/c1-3-38-26(35(2)28-32-23(22(15-31)41-28)17-4-6-19(29)7-5-17)20-14-21(24(30)33-25(20)34-38)36-9-11-37(12-10-36)27(39)18-8-13-40-16-18/h4-7,14,18H,3,8-13,16H2,1-2H3/t18-/m0/s1
• InChIKey: CIAZZBPPEXCTOX-SFHVURJKSA-N
• XLogP: 4.18
• TPSA: 103.41 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.65
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-6-fluoro-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[[2-ethyl-6-fluoro-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 146267757) is 2-[[2-ethyl-6-fluoro-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[[2-ethyl-6-fluoro-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[[2-ethyl-6-fluoro-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCn1nc2nc(F)c(N3CCN(C(=O)[C@H]4CCOC4)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.

What is the InChIKey of 2-[[2-ethyl-6-fluoro-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is CIAZZBPPEXCTOX-SFHVURJKSA-N. The full InChI is InChI=1S/C28H28F2N8O2S/c1-3-38-26(35(2)28-32-23(22(15-31)41-28)17-4-6-19(29)7-5-17)20-14-21(24(30)33-25(20)34-38)36-9-11-37(12-10-36)27(39)18-8-13-40-16-18/h4-7,14,18H,3,8-13,16H2,1-2H3/t18-/m0/s1.

What are the key properties of 2-[[2-ethyl-6-fluoro-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

2-[[2-ethyl-6-fluoro-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 578.65 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-ethyl-6-fluoro-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 146267757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).