(2R)-1-[(2S)-4-[5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine-2-carboxylic acid;phosphane

C44H51F2N6O5PS2 — CID 161253923

About (2R)-1-[(2S)-4-[5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine-2-carboxylic acid;phosphane

(2R)-1-[(2S)-4-[5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine-2-carboxylic acid;phosphane (PubChem CID 161253923) has the molecular formula C44H51F2N6O5PS2 and a molecular weight of 877.03 g/mol. Its IUPAC name is (2R)-1-[(2S)-4-[5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine-2-carboxylic acid;phosphane.

Molecular Properties

• Compound Name: (2R)-1-[(2S)-4-[5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine-2-carboxylic acid;phosphane
• PubChem CID: 161253923
• Molecular Formula: C44H51F2N6O5PS2
• Molecular Weight: 877.03 g/mol
• Exact Mass: 876.31
• IUPAC Name: (2R)-1-[(2S)-4-[5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine-2-carboxylic acid;phosphane
• SMILES: CC(C)c1cc(-c2ccc(F)cc2)nc2sc(C(=O)N3CCN(C(=O)[C@H](O)CC(C)(C)C)[C@@H](C)C3)nc12.CC(C)c1cc(-c2ccc(F)cc2)nc2sc(C(=O)O)nc12.P
• InChI: InChI=1S/C28H35FN4O3S.C16H13FN2O2S.H3P/c1-16(2)20-13-21(18-7-9-19(29)10-8-18)30-24-23(20)31-25(37-24)27(36)32-11-12-33(17(3)15-32)26(35)22(34)14-28(4,5)6;1-8(2)11-7-12(9-3-5-10(17)6-4-9)18-14-13(11)19-15(22-14)16(20)21;/h7-10,13,16-17,22,34H,11-12,14-15H2,1-6H3;3-8H,1-2H3,(H,20,21);1H3/t17-,22+;;/m0../s1
• InChIKey: VBQIZTGEOVETKR-HVDCVHHPSA-N
• XLogP: 9.47
• TPSA: 149.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.03
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-4-[5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine-2-carboxylic acid;phosphane?

The IUPAC name of (2R)-1-[(2S)-4-[5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine-2-carboxylic acid;phosphane (CID 161253923) is (2R)-1-[(2S)-4-[5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine-2-carboxylic acid;phosphane.

What is the SMILES notation for (2R)-1-[(2S)-4-[5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine-2-carboxylic acid;phosphane?

The canonical SMILES for (2R)-1-[(2S)-4-[5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine-2-carboxylic acid;phosphane is CC(C)c1cc(-c2ccc(F)cc2)nc2sc(C(=O)N3CCN(C(=O)[C@H](O)CC(C)(C)C)[C@@H](C)C3)nc12.CC(C)c1cc(-c2ccc(F)cc2)nc2sc(C(=O)O)nc12.P.

What is the InChIKey of (2R)-1-[(2S)-4-[5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine-2-carboxylic acid;phosphane?

The InChIKey is VBQIZTGEOVETKR-HVDCVHHPSA-N. The full InChI is InChI=1S/C28H35FN4O3S.C16H13FN2O2S.H3P/c1-16(2)20-13-21(18-7-9-19(29)10-8-18)30-24-23(20)31-25(37-24)27(36)32-11-12-33(17(3)15-32)26(35)22(34)14-28(4,5)6;1-8(2)11-7-12(9-3-5-10(17)6-4-9)18-14-13(11)19-15(22-14)16(20)21;/h7-10,13,16-17,22,34H,11-12,14-15H2,1-6H3;3-8H,1-2H3,(H,20,21);1H3/t17-,22+;;/m0../s1.

What are the key properties of (2R)-1-[(2S)-4-[5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine-2-carboxylic acid;phosphane?

(2R)-1-[(2S)-4-[5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine-2-carboxylic acid;phosphane has a molecular weight of 877.03 g/mol, XLogP of 9.47, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-4-[5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine-2-carboxylic acid;phosphane is sourced from PubChem (CID 161253923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).