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

C20H18F3N5O3S — CID 59208329

IUPAC5-[6-(butan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid
SMILESCCC(C)NC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)O)c2)cn1
InChIInChI=1S/C20H18F3N5O3S/c1-3-10(2)26-19(31)28-16-5-13(17-27-15(9-32-17)20(21,22)23)14(8-25-16)11-4-12(18(29)30)7-24-6-11/h4-10H,3H2,1-2H3,(H,29,30)(H2,25,26,28,31)
InChIKeySCIXXXMCNULEQJ-UHFFFAOYSA-N
MW465.46 g/mol
LogP4.90
Rot. Bonds6

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

5-[6-(butan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid (PubChem CID 59208329) has the molecular formula C20H18F3N5O3S and a molecular weight of 465.46 g/mol. Its IUPAC name is 5-[6-(butan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[6-(butan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid
PubChem CID59208329
Molecular FormulaC20H18F3N5O3S
Molecular Weight465.46 g/mol
Exact Mass465.11
IUPAC Name5-[6-(butan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid
SMILESCCC(C)NC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)O)c2)cn1
InChIInChI=1S/C20H18F3N5O3S/c1-3-10(2)26-19(31)28-16-5-13(17-27-15(9-32-17)20(21,22)23)14(8-25-16)11-4-12(18(29)30)7-24-6-11/h4-10H,3H2,1-2H3,(H,29,30)(H2,25,26,28,31)
InChIKeySCIXXXMCNULEQJ-UHFFFAOYSA-N
XLogP4.90
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 ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(butan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[6-(butan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid (CID 59208329) is 5-[6-(butan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[6-(butan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[6-(butan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid is CCC(C)NC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)O)c2)cn1.
What is the InChIKey of 5-[6-(butan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid?
The InChIKey is SCIXXXMCNULEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3S/c1-3-10(2)26-19(31)28-16-5-13(17-27-15(9-32-17)20(21,22)23)14(8-25-16)11-4-12(18(29)30)7-24-6-11/h4-10H,3H2,1-2H3,(H,29,30)(H2,25,26,28,31).
What are the key properties of 5-[6-(butan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid?
5-[6-(butan-2-ylcarbamoylamino)-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 4.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(butan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59208329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).