6-ethyl-5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid

C20H18F3N5O3S — CID 67288658

IUPAC6-ethyl-5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(C(=O)O)cnc2CC)cn1
InChIInChI=1S/C20H18F3N5O3S/c1-3-14-11(5-10(7-25-14)18(29)30)13-8-26-16(28-19(31)24-4-2)6-12(13)17-27-15(9-32-17)20(21,22)23/h5-9H,3-4H2,1-2H3,(H,29,30)(H2,24,26,28,31)
InChIKeyQUTDEPLBDVPPJK-UHFFFAOYSA-N
MW465.46 g/mol
LogP4.69
Rot. Bonds6

About 6-ethyl-5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid

6-ethyl-5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid (PubChem CID 67288658) has the molecular formula C20H18F3N5O3S and a molecular weight of 465.46 g/mol. Its IUPAC name is 6-ethyl-5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-ethyl-5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid
PubChem CID67288658
Molecular FormulaC20H18F3N5O3S
Molecular Weight465.46 g/mol
Exact Mass465.11
IUPAC Name6-ethyl-5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(C(=O)O)cnc2CC)cn1
InChIInChI=1S/C20H18F3N5O3S/c1-3-14-11(5-10(7-25-14)18(29)30)13-8-26-16(28-19(31)24-4-2)6-12(13)17-27-15(9-32-17)20(21,22)23/h5-9H,3-4H2,1-2H3,(H,29,30)(H2,24,26,28,31)
InChIKeyQUTDEPLBDVPPJK-UHFFFAOYSA-N
XLogP4.69
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-ethyl-5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid (CID 67288658) is 6-ethyl-5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-ethyl-5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-ethyl-5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(C(=O)O)cnc2CC)cn1.
What is the InChIKey of 6-ethyl-5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid?
The InChIKey is QUTDEPLBDVPPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3S/c1-3-14-11(5-10(7-25-14)18(29)30)13-8-26-16(28-19(31)24-4-2)6-12(13)17-27-15(9-32-17)20(21,22)23/h5-9H,3-4H2,1-2H3,(H,29,30)(H2,24,26,28,31).
What are the key properties of 6-ethyl-5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid?
6-ethyl-5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid has a molecular weight of 465.46 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 67288658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).