ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carboxylate

C30H25F3N6O4S — CID 59415924

IUPACethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carboxylate
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)OCC)cn3Cc2ccncc2)cn1
InChIInChI=1S/C30H25F3N6O4S/c1-3-35-29(42)38-25-12-19(27-37-24(16-44-27)30(31,32)33)21(13-36-25)18-5-6-23-20(11-18)26(40)22(28(41)43-4-2)15-39(23)14-17-7-9-34-10-8-17/h5-13,15-16H,3-4,14H2,1-2H3,(H2,35,36,38,42)
InChIKeyZVHWBRXFXFBEDC-UHFFFAOYSA-N
MW622.63 g/mol
LogP5.97
Rot. Bonds8

About ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carboxylate

ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carboxylate (PubChem CID 59415924) has the molecular formula C30H25F3N6O4S and a molecular weight of 622.63 g/mol. Its IUPAC name is ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carboxylate
PubChem CID59415924
Molecular FormulaC30H25F3N6O4S
Molecular Weight622.63 g/mol
Exact Mass622.16
IUPAC Nameethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carboxylate
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)OCC)cn3Cc2ccncc2)cn1
InChIInChI=1S/C30H25F3N6O4S/c1-3-35-29(42)38-25-12-19(27-37-24(16-44-27)30(31,32)33)21(13-36-25)18-5-6-23-20(11-18)26(40)22(28(41)43-4-2)15-39(23)14-17-7-9-34-10-8-17/h5-13,15-16H,3-4,14H2,1-2H3,(H2,35,36,38,42)
InChIKeyZVHWBRXFXFBEDC-UHFFFAOYSA-N
XLogP5.97
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.63
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carboxylate (CID 59415924) is ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carboxylate is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)OCC)cn3Cc2ccncc2)cn1.
What is the InChIKey of ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carboxylate?
The InChIKey is ZVHWBRXFXFBEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N6O4S/c1-3-35-29(42)38-25-12-19(27-37-24(16-44-27)30(31,32)33)21(13-36-25)18-5-6-23-20(11-18)26(40)22(28(41)43-4-2)15-39(23)14-17-7-9-34-10-8-17/h5-13,15-16H,3-4,14H2,1-2H3,(H2,35,36,38,42).
What are the key properties of ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carboxylate?
ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carboxylate has a molecular weight of 622.63 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 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]-4-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carboxylate is sourced from PubChem (CID 59415924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).