ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-[(3S)-piperidin-3-yl]quinoline-3-carboxylate

C29H31F3N6O4S — CID 70868257

IUPACethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-[(3S)-piperidin-3-yl]quinoline-3-carboxylate
SMILESCCNC(=O)Nc1cc(C2=NC(C(F)(F)F)CS2)c(-c2ccc3c(c2)c(=O)c(C(=O)OCC)cn3[C@H]2CCCNC2)cn1
InChIInChI=1S/C29H31F3N6O4S/c1-3-34-28(41)37-24-11-18(26-36-23(15-43-26)29(30,31)32)20(13-35-24)16-7-8-22-19(10-16)25(39)21(27(40)42-4-2)14-38(22)17-6-5-9-33-12-17/h7-8,10-11,13-14,17,23,33H,3-6,9,12,15H2,1-2H3,(H2,34,35,37,41)/t17-,23?/m0/s1
InChIKeyQMYSSYBPGAWUBU-NVHKAFQKSA-N
MW616.67 g/mol
LogP4.73
Rot. Bonds7

About ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-[(3S)-piperidin-3-yl]quinoline-3-carboxylate

ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-[(3S)-piperidin-3-yl]quinoline-3-carboxylate (PubChem CID 70868257) has the molecular formula C29H31F3N6O4S and a molecular weight of 616.67 g/mol. Its IUPAC name is ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-[(3S)-piperidin-3-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-[(3S)-piperidin-3-yl]quinoline-3-carboxylate
PubChem CID70868257
Molecular FormulaC29H31F3N6O4S
Molecular Weight616.67 g/mol
Exact Mass616.21
IUPAC Nameethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-[(3S)-piperidin-3-yl]quinoline-3-carboxylate
SMILESCCNC(=O)Nc1cc(C2=NC(C(F)(F)F)CS2)c(-c2ccc3c(c2)c(=O)c(C(=O)OCC)cn3[C@H]2CCCNC2)cn1
InChIInChI=1S/C29H31F3N6O4S/c1-3-34-28(41)37-24-11-18(26-36-23(15-43-26)29(30,31)32)20(13-35-24)16-7-8-22-19(10-16)25(39)21(27(40)42-4-2)14-38(22)17-6-5-9-33-12-17/h7-8,10-11,13-14,17,23,33H,3-6,9,12,15H2,1-2H3,(H2,34,35,37,41)/t17-,23?/m0/s1
InChIKeyQMYSSYBPGAWUBU-NVHKAFQKSA-N
XLogP4.73
TPSA126.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.67
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-[(3S)-piperidin-3-yl]quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
CID 10525828
Ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 10741179
Ethyl 6-fluoro-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate
CID 17770921
Ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 18985304
Ethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
CID 18985306
Ethyl 7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate
CID 18985307
Ethyl 7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate
CID 18985318
Ethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 18985322
Ethyl 7-(3-acetamidopyrrolidin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate
CID 18985323
Ethyl 7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate
CID 18985329
Ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 18985330
Ethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 18985335

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-[(3S)-piperidin-3-yl]quinoline-3-carboxylate?
The IUPAC name of ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-[(3S)-piperidin-3-yl]quinoline-3-carboxylate (CID 70868257) is ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-[(3S)-piperidin-3-yl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-[(3S)-piperidin-3-yl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-[(3S)-piperidin-3-yl]quinoline-3-carboxylate is CCNC(=O)Nc1cc(C2=NC(C(F)(F)F)CS2)c(-c2ccc3c(c2)c(=O)c(C(=O)OCC)cn3[C@H]2CCCNC2)cn1.
What is the InChIKey of ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-[(3S)-piperidin-3-yl]quinoline-3-carboxylate?
The InChIKey is QMYSSYBPGAWUBU-NVHKAFQKSA-N. The full InChI is InChI=1S/C29H31F3N6O4S/c1-3-34-28(41)37-24-11-18(26-36-23(15-43-26)29(30,31)32)20(13-35-24)16-7-8-22-19(10-16)25(39)21(27(40)42-4-2)14-38(22)17-6-5-9-33-12-17/h7-8,10-11,13-14,17,23,33H,3-6,9,12,15H2,1-2H3,(H2,34,35,37,41)/t17-,23?/m0/s1.
What are the key properties of ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-[(3S)-piperidin-3-yl]quinoline-3-carboxylate?
ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-[(3S)-piperidin-3-yl]quinoline-3-carboxylate has a molecular weight of 616.67 g/mol, XLogP of 4.73, 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)-4,5-dihydro-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-[(3S)-piperidin-3-yl]quinoline-3-carboxylate is sourced from PubChem (CID 70868257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).