6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[1-[hydroxy(2-methylpropoxy)phosphoryl]oxybutan-2-yl]-4-oxoquinoline-3-carboxylic acid

C30H33F3N5O8PS — CID 90929282

About 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[1-[hydroxy(2-methylpropoxy)phosphoryl]oxybutan-2-yl]-4-oxoquinoline-3-carboxylic acid

6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[1-[hydroxy(2-methylpropoxy)phosphoryl]oxybutan-2-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 90929282) has the molecular formula C30H33F3N5O8PS and a molecular weight of 711.66 g/mol. Its IUPAC name is 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[1-[hydroxy(2-methylpropoxy)phosphoryl]oxybutan-2-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[1-[hydroxy(2-methylpropoxy)phosphoryl]oxybutan-2-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 90929282
• Molecular Formula: C30H33F3N5O8PS
• Molecular Weight: 711.66 g/mol
• Exact Mass: 711.17
• IUPAC Name: 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[1-[hydroxy(2-methylpropoxy)phosphoryl]oxybutan-2-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)O)cn3C(CC)COP(=O)(O)OCC(C)C)cn1
• InChI: InChI=1S/C30H33F3N5O8PS/c1-5-18(14-46-47(43,44)45-13-16(3)4)38-12-22(28(40)41)26(39)20-9-17(7-8-23(20)38)21-11-35-25(37-29(42)34-6-2)10-19(21)27-36-24(15-48-27)30(31,32)33/h7-12,15-16,18H,5-6,13-14H2,1-4H3,(H,40,41)(H,43,44)(H2,34,35,37,42)
• InChIKey: NZHWUPWPNGFZNO-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 181.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.66
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	4
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 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[1-[hydroxy(2-methylpropoxy)phosphoryl]oxybutan-2-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[1-[hydroxy(2-methylpropoxy)phosphoryl]oxybutan-2-yl]-4-oxoquinoline-3-carboxylic acid (CID 90929282) is 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[1-[hydroxy(2-methylpropoxy)phosphoryl]oxybutan-2-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[1-[hydroxy(2-methylpropoxy)phosphoryl]oxybutan-2-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[1-[hydroxy(2-methylpropoxy)phosphoryl]oxybutan-2-yl]-4-oxoquinoline-3-carboxylic acid is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)O)cn3C(CC)COP(=O)(O)OCC(C)C)cn1.

What is the InChIKey of 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[1-[hydroxy(2-methylpropoxy)phosphoryl]oxybutan-2-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is NZHWUPWPNGFZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N5O8PS/c1-5-18(14-46-47(43,44)45-13-16(3)4)38-12-22(28(40)41)26(39)20-9-17(7-8-23(20)38)21-11-35-25(37-29(42)34-6-2)10-19(21)27-36-24(15-48-27)30(31,32)33/h7-12,15-16,18H,5-6,13-14H2,1-4H3,(H,40,41)(H,43,44)(H2,34,35,37,42).

What are the key properties of 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[1-[hydroxy(2-methylpropoxy)phosphoryl]oxybutan-2-yl]-4-oxoquinoline-3-carboxylic acid?

6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[1-[hydroxy(2-methylpropoxy)phosphoryl]oxybutan-2-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 711.66 g/mol, XLogP of 6.79, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[1-[hydroxy(2-methylpropoxy)phosphoryl]oxybutan-2-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 90929282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).