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

C31H33F3N6O4S — CID 59415749

IUPACethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1-ethylpyrrolidin-3-yl)methyl]-4-oxoquinoline-3-carboxylate
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)OCC)cn3CC2CCN(CC)C2)cn1
InChIInChI=1S/C31H33F3N6O4S/c1-4-35-30(43)38-26-12-20(28-37-25(17-45-28)31(32,33)34)22(13-36-26)19-7-8-24-21(11-19)27(41)23(29(42)44-6-3)16-40(24)15-18-9-10-39(5-2)14-18/h7-8,11-13,16-18H,4-6,9-10,14-15H2,1-3H3,(H2,35,36,38,43)
InChIKeyGPSREUCJSHGMJZ-UHFFFAOYSA-N
MW642.70 g/mol
LogP5.87
Rot. Bonds9

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

ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1-ethylpyrrolidin-3-yl)methyl]-4-oxoquinoline-3-carboxylate (PubChem CID 59415749) has the molecular formula C31H33F3N6O4S and a molecular weight of 642.70 g/mol. Its IUPAC name is ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1-ethylpyrrolidin-3-yl)methyl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1-ethylpyrrolidin-3-yl)methyl]-4-oxoquinoline-3-carboxylate
PubChem CID59415749
Molecular FormulaC31H33F3N6O4S
Molecular Weight642.70 g/mol
Exact Mass642.22
IUPAC Nameethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1-ethylpyrrolidin-3-yl)methyl]-4-oxoquinoline-3-carboxylate
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)OCC)cn3CC2CCN(CC)C2)cn1
InChIInChI=1S/C31H33F3N6O4S/c1-4-35-30(43)38-26-12-20(28-37-25(17-45-28)31(32,33)34)22(13-36-26)19-7-8-24-21(11-19)27(41)23(29(42)44-6-3)16-40(24)15-18-9-10-39(5-2)14-18/h7-8,11-13,16-18H,4-6,9-10,14-15H2,1-3H3,(H2,35,36,38,43)
InChIKeyGPSREUCJSHGMJZ-UHFFFAOYSA-N
XLogP5.87
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.70
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1-ethylpyrrolidin-3-yl)methyl]-4-oxoquinoline-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]-1-[(1-ethylpyrrolidin-3-yl)methyl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of 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) is ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1-ethylpyrrolidin-3-yl)methyl]-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-[(1-ethylpyrrolidin-3-yl)methyl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1-ethylpyrrolidin-3-yl)methyl]-4-oxoquinoline-3-carboxylate is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)OCC)cn3CC2CCN(CC)C2)cn1.
What is the InChIKey of ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1-ethylpyrrolidin-3-yl)methyl]-4-oxoquinoline-3-carboxylate?
The InChIKey is GPSREUCJSHGMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O4S/c1-4-35-30(43)38-26-12-20(28-37-25(17-45-28)31(32,33)34)22(13-36-26)19-7-8-24-21(11-19)27(41)23(29(42)44-6-3)16-40(24)15-18-9-10-39(5-2)14-18/h7-8,11-13,16-18H,4-6,9-10,14-15H2,1-3H3,(H2,35,36,38,43).
What are the key properties of ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1-ethylpyrrolidin-3-yl)methyl]-4-oxoquinoline-3-carboxylate?
ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1-ethylpyrrolidin-3-yl)methyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 642.70 g/mol, XLogP of 5.87, 9 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]-1-[(1-ethylpyrrolidin-3-yl)methyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 59415749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).