2-phosphonooxyethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-4-oxoquinoline-3-carboxylate

C30H33F3N5O9PS — CID 68781311

About 2-phosphonooxyethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-4-oxoquinoline-3-carboxylate

2-phosphonooxyethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-4-oxoquinoline-3-carboxylate (PubChem CID 68781311) has the molecular formula C30H33F3N5O9PS and a molecular weight of 727.65 g/mol. Its IUPAC name is 2-phosphonooxyethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-phosphonooxyethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-4-oxoquinoline-3-carboxylate
• PubChem CID: 68781311
• Molecular Formula: C30H33F3N5O9PS
• Molecular Weight: 727.65 g/mol
• Exact Mass: 727.17
• IUPAC Name: 2-phosphonooxyethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-4-oxoquinoline-3-carboxylate
• SMILES: CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)OCCOP(=O)(O)O)cn3C(CO)C(C)(C)C)cn1
• InChI: InChI=1S/C30H33F3N5O9PS/c1-5-34-28(42)37-24-11-17(26-36-22(15-49-26)30(31,32)33)19(12-35-24)16-6-7-21-18(10-16)25(40)20(13-38(21)23(14-39)29(2,3)4)27(41)46-8-9-47-48(43,44)45/h6-7,10-13,15,23,39H,5,8-9,14H2,1-4H3,(H2,43,44,45)(H2,34,35,37,42)
• InChIKey: IXKFIOUWFUXEGQ-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 202.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.65
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phosphonooxyethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-4-oxoquinoline-3-carboxylate?

The IUPAC name of 2-phosphonooxyethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-4-oxoquinoline-3-carboxylate (CID 68781311) is 2-phosphonooxyethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for 2-phosphonooxyethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-4-oxoquinoline-3-carboxylate?

The canonical SMILES for 2-phosphonooxyethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-4-oxoquinoline-3-carboxylate is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)OCCOP(=O)(O)O)cn3C(CO)C(C)(C)C)cn1.

What is the InChIKey of 2-phosphonooxyethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-4-oxoquinoline-3-carboxylate?

The InChIKey is IXKFIOUWFUXEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N5O9PS/c1-5-34-28(42)37-24-11-17(26-36-22(15-49-26)30(31,32)33)19(12-35-24)16-6-7-21-18(10-16)25(40)20(13-38(21)23(14-39)29(2,3)4)27(41)46-8-9-47-48(43,44)45/h6-7,10-13,15,23,39H,5,8-9,14H2,1-4H3,(H2,43,44,45)(H2,34,35,37,42).

What are the key properties of 2-phosphonooxyethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-4-oxoquinoline-3-carboxylate?

2-phosphonooxyethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-4-oxoquinoline-3-carboxylate has a molecular weight of 727.65 g/mol, XLogP of 5.19, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phosphonooxyethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 68781311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).