ethyl 6-[6-acetamido-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-[[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]methyl]quinoline-3-carboxylate

C33H34F3N5O5S — CID 143904163

IUPACethyl 6-[6-acetamido-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-[[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]methyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC2CCN(CC3CCCO3)C2)c2ccc(-c3cnc(NC(C)=O)cc3-c3nc(C(F)(F)F)cs3)cc2c1=O
InChIInChI=1S/C33H34F3N5O5S/c1-3-45-32(44)26-17-41(15-20-8-9-40(14-20)16-22-5-4-10-46-22)27-7-6-21(11-24(27)30(26)43)25-13-37-29(38-19(2)42)12-23(25)31-39-28(18-47-31)33(34,35)36/h6-7,11-13,17-18,20,22H,3-5,8-10,14-16H2,1-2H3,(H,37,38,42)
InChIKeyXXPPSUINCGWINZ-UHFFFAOYSA-N
MW669.73 g/mol
LogP5.84
Rot. Bonds9

About ethyl 6-[6-acetamido-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-[[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]methyl]quinoline-3-carboxylate

ethyl 6-[6-acetamido-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-[[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]methyl]quinoline-3-carboxylate (PubChem CID 143904163) has the molecular formula C33H34F3N5O5S and a molecular weight of 669.73 g/mol. Its IUPAC name is ethyl 6-[6-acetamido-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-[[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]methyl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[6-acetamido-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-[[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]methyl]quinoline-3-carboxylate
PubChem CID143904163
Molecular FormulaC33H34F3N5O5S
Molecular Weight669.73 g/mol
Exact Mass669.22
IUPAC Nameethyl 6-[6-acetamido-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-[[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]methyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC2CCN(CC3CCCO3)C2)c2ccc(-c3cnc(NC(C)=O)cc3-c3nc(C(F)(F)F)cs3)cc2c1=O
InChIInChI=1S/C33H34F3N5O5S/c1-3-45-32(44)26-17-41(15-20-8-9-40(14-20)16-22-5-4-10-46-22)27-7-6-21(11-24(27)30(26)43)25-13-37-29(38-19(2)42)12-23(25)31-39-28(18-47-31)33(34,35)36/h6-7,11-13,17-18,20,22H,3-5,8-10,14-16H2,1-2H3,(H,37,38,42)
InChIKeyXXPPSUINCGWINZ-UHFFFAOYSA-N
XLogP5.84
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.73
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 6-[6-acetamido-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-[[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]methyl]quinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[6-acetamido-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-[[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]methyl]quinoline-3-carboxylate?
The IUPAC name of ethyl 6-[6-acetamido-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-[[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]methyl]quinoline-3-carboxylate (CID 143904163) is ethyl 6-[6-acetamido-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-[[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]methyl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-[6-acetamido-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-[[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]methyl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-[6-acetamido-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-[[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]methyl]quinoline-3-carboxylate is CCOC(=O)c1cn(CC2CCN(CC3CCCO3)C2)c2ccc(-c3cnc(NC(C)=O)cc3-c3nc(C(F)(F)F)cs3)cc2c1=O.
What is the InChIKey of ethyl 6-[6-acetamido-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-[[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]methyl]quinoline-3-carboxylate?
The InChIKey is XXPPSUINCGWINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N5O5S/c1-3-45-32(44)26-17-41(15-20-8-9-40(14-20)16-22-5-4-10-46-22)27-7-6-21(11-24(27)30(26)43)25-13-37-29(38-19(2)42)12-23(25)31-39-28(18-47-31)33(34,35)36/h6-7,11-13,17-18,20,22H,3-5,8-10,14-16H2,1-2H3,(H,37,38,42).
What are the key properties of ethyl 6-[6-acetamido-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-[[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]methyl]quinoline-3-carboxylate?
ethyl 6-[6-acetamido-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-[[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]methyl]quinoline-3-carboxylate has a molecular weight of 669.73 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[6-acetamido-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-[[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]methyl]quinoline-3-carboxylate is sourced from PubChem (CID 143904163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).