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

C22H22F3N5O4S — CID 67057237

IUPAC5-[2-butoxy-6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid
SMILESCCCCOc1nc(NC(=O)NCC)cc(-c2nc(C(F)(F)F)cs2)c1-c1cncc(C(=O)O)c1
InChIInChI=1S/C22H22F3N5O4S/c1-3-5-6-34-18-17(12-7-13(20(31)32)10-26-9-12)14(8-16(29-18)30-21(33)27-4-2)19-28-15(11-35-19)22(23,24)25/h7-11H,3-6H2,1-2H3,(H,31,32)(H2,27,29,30,33)
InChIKeyRYGFORHZEVBKSP-UHFFFAOYSA-N
MW509.51 g/mol
LogP5.30
Rot. Bonds9

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

5-[2-butoxy-6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid (PubChem CID 67057237) has the molecular formula C22H22F3N5O4S and a molecular weight of 509.51 g/mol. Its IUPAC name is 5-[2-butoxy-6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-butoxy-6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid
PubChem CID67057237
Molecular FormulaC22H22F3N5O4S
Molecular Weight509.51 g/mol
Exact Mass509.13
IUPAC Name5-[2-butoxy-6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid
SMILESCCCCOc1nc(NC(=O)NCC)cc(-c2nc(C(F)(F)F)cs2)c1-c1cncc(C(=O)O)c1
InChIInChI=1S/C22H22F3N5O4S/c1-3-5-6-34-18-17(12-7-13(20(31)32)10-26-9-12)14(8-16(29-18)30-21(33)27-4-2)19-28-15(11-35-19)22(23,24)25/h7-11H,3-6H2,1-2H3,(H,31,32)(H2,27,29,30,33)
InChIKeyRYGFORHZEVBKSP-UHFFFAOYSA-N
XLogP5.30
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.51
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-butoxy-6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-butoxy-6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid (CID 67057237) is 5-[2-butoxy-6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-butoxy-6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-butoxy-6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid is CCCCOc1nc(NC(=O)NCC)cc(-c2nc(C(F)(F)F)cs2)c1-c1cncc(C(=O)O)c1.
What is the InChIKey of 5-[2-butoxy-6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid?
The InChIKey is RYGFORHZEVBKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O4S/c1-3-5-6-34-18-17(12-7-13(20(31)32)10-26-9-12)14(8-16(29-18)30-21(33)27-4-2)19-28-15(11-35-19)22(23,24)25/h7-11H,3-6H2,1-2H3,(H,31,32)(H2,27,29,30,33).
What are the key properties of 5-[2-butoxy-6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid?
5-[2-butoxy-6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid has a molecular weight of 509.51 g/mol, XLogP of 5.30, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-butoxy-6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 67057237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).