6-[4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-1H-quinoline-3-carboxylic acid

C28H28F3N5O5S — CID 68757248

IUPAC6-[4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(C(O)C(C)(C)C(C)c2ccc3[nH]cc(C(=O)O)c(=O)c3c2)cn1
InChIInChI=1S/C28H28F3N5O5S/c1-5-32-26(41)36-21-9-15(24-35-20(12-42-24)28(29,30)31)17(10-34-21)23(38)27(3,4)13(2)14-6-7-19-16(8-14)22(37)18(11-33-19)25(39)40/h6-13,23,38H,5H2,1-4H3,(H,33,37)(H,39,40)(H2,32,34,36,41)
InChIKeyLDOZXYMDZLYKMU-UHFFFAOYSA-N
MW603.62 g/mol
LogP5.77
Rot. Bonds8

About 6-[4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-1H-quinoline-3-carboxylic acid

6-[4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 68757248) has the molecular formula C28H28F3N5O5S and a molecular weight of 603.62 g/mol. Its IUPAC name is 6-[4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID68757248
Molecular FormulaC28H28F3N5O5S
Molecular Weight603.62 g/mol
Exact Mass603.18
IUPAC Name6-[4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(C(O)C(C)(C)C(C)c2ccc3[nH]cc(C(=O)O)c(=O)c3c2)cn1
InChIInChI=1S/C28H28F3N5O5S/c1-5-32-26(41)36-21-9-15(24-35-20(12-42-24)28(29,30)31)17(10-34-21)23(38)27(3,4)13(2)14-6-7-19-16(8-14)22(37)18(11-33-19)25(39)40/h6-13,23,38H,5H2,1-4H3,(H,33,37)(H,39,40)(H2,32,34,36,41)
InChIKeyLDOZXYMDZLYKMU-UHFFFAOYSA-N
XLogP5.77
TPSA157.30 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.62
LogP ≤ 55.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 6-[4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-1H-quinoline-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6-[4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-1H-quinoline-3-carboxylic acid (CID 68757248) is 6-[4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-[4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-[4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-1H-quinoline-3-carboxylic acid is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(C(O)C(C)(C)C(C)c2ccc3[nH]cc(C(=O)O)c(=O)c3c2)cn1.
What is the InChIKey of 6-[4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is LDOZXYMDZLYKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O5S/c1-5-32-26(41)36-21-9-15(24-35-20(12-42-24)28(29,30)31)17(10-34-21)23(38)27(3,4)13(2)14-6-7-19-16(8-14)22(37)18(11-33-19)25(39)40/h6-13,23,38H,5H2,1-4H3,(H,33,37)(H,39,40)(H2,32,34,36,41).
What are the key properties of 6-[4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-1H-quinoline-3-carboxylic acid?
6-[4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 603.62 g/mol, XLogP of 5.77, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 68757248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).