ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinoline-3-carboxylate

C30H30F3N5O5S — CID 59415809

IUPACethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinoline-3-carboxylate
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)OCC)cn3[C@H]2CCCC[C@@H]2O)cn1
InChIInChI=1S/C30H30F3N5O5S/c1-3-34-29(42)37-25-12-17(27-36-24(15-44-27)30(31,32)33)19(13-35-25)16-9-10-21-18(11-16)26(40)20(28(41)43-4-2)14-38(21)22-7-5-6-8-23(22)39/h9-15,22-23,39H,3-8H2,1-2H3,(H2,34,35,37,42)/t22-,23-/m0/s1
InChIKeyGMIXELPCUFDXHS-GOTSBHOMSA-N
MW629.66 g/mol
LogP6.00
Rot. Bonds7

About ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinoline-3-carboxylate

ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinoline-3-carboxylate (PubChem CID 59415809) has the molecular formula C30H30F3N5O5S and a molecular weight of 629.66 g/mol. Its IUPAC name is ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinoline-3-carboxylate
PubChem CID59415809
Molecular FormulaC30H30F3N5O5S
Molecular Weight629.66 g/mol
Exact Mass629.19
IUPAC Nameethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinoline-3-carboxylate
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)OCC)cn3[C@H]2CCCC[C@@H]2O)cn1
InChIInChI=1S/C30H30F3N5O5S/c1-3-34-29(42)37-25-12-17(27-36-24(15-44-27)30(31,32)33)19(13-35-25)16-9-10-21-18(11-16)26(40)20(28(41)43-4-2)14-38(21)22-7-5-6-8-23(22)39/h9-15,22-23,39H,3-8H2,1-2H3,(H2,34,35,37,42)/t22-,23-/m0/s1
InChIKeyGMIXELPCUFDXHS-GOTSBHOMSA-N
XLogP6.00
TPSA135.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.66
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate
CID 59416167
ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(3S)-1-methylpyrrolidin-3-yl]-4-oxoquinoline-3-carboxylate
CID 149432883
ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate
CID 59415885
ethyl 1-[(3S)-1-[2-(diethylamino)ethyl]piperidin-3-yl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate
CID 59416114
ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1-ethylpyrrolidin-3-yl)methyl]-4-oxoquinoline-3-carboxylate
CID 59415749
ethyl 1-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate
CID 59415931
ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-oxoquinoline-3-carboxylate
CID 59415835
1-[(3R)-1-(2,2-dimethylpropyl)piperidin-3-yl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid
CID 59415998
ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(1-methoxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylate
CID 59415772
1-cyclopropyl-N-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxamide
CID 59416033
ethyl 7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate
CID 59415736
ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-4-oxoquinoline-3-carboxylate
CID 59416053

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinoline-3-carboxylate (CID 59415809) is ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinoline-3-carboxylate is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)OCC)cn3[C@H]2CCCC[C@@H]2O)cn1.
What is the InChIKey of ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinoline-3-carboxylate?
The InChIKey is GMIXELPCUFDXHS-GOTSBHOMSA-N. The full InChI is InChI=1S/C30H30F3N5O5S/c1-3-34-29(42)37-25-12-17(27-36-24(15-44-27)30(31,32)33)19(13-35-25)16-9-10-21-18(11-16)26(40)20(28(41)43-4-2)14-38(21)22-7-5-6-8-23(22)39/h9-15,22-23,39H,3-8H2,1-2H3,(H2,34,35,37,42)/t22-,23-/m0/s1.
What are the key properties of ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinoline-3-carboxylate?
ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 629.66 g/mol, XLogP of 6.00, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 59415809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).