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

C22H22F3N5O3S — CID 59208390

IUPACethyl 5-[6-(butan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(NC(=O)NC(C)CC)cc2-c2nc(C(F)(F)F)cs2)c1
InChIInChI=1S/C22H22F3N5O3S/c1-4-12(3)28-21(32)30-18-7-15(19-29-17(11-34-19)22(23,24)25)16(10-27-18)13-6-14(9-26-8-13)20(31)33-5-2/h6-12H,4-5H2,1-3H3,(H2,27,28,30,32)
InChIKeyZALQLCVKGZFLLS-UHFFFAOYSA-N
MW493.51 g/mol
LogP5.38
Rot. Bonds7

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

ethyl 5-[6-(butan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 59208390) has the molecular formula C22H22F3N5O3S and a molecular weight of 493.51 g/mol. Its IUPAC name is ethyl 5-[6-(butan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[6-(butan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
PubChem CID59208390
Molecular FormulaC22H22F3N5O3S
Molecular Weight493.51 g/mol
Exact Mass493.14
IUPAC Nameethyl 5-[6-(butan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(NC(=O)NC(C)CC)cc2-c2nc(C(F)(F)F)cs2)c1
InChIInChI=1S/C22H22F3N5O3S/c1-4-12(3)28-21(32)30-18-7-15(19-29-17(11-34-19)22(23,24)25)16(10-27-18)13-6-14(9-26-8-13)20(31)33-5-2/h6-12H,4-5H2,1-3H3,(H2,27,28,30,32)
InChIKeyZALQLCVKGZFLLS-UHFFFAOYSA-N
XLogP5.38
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.51
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[6-(butan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[6-(butan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate (CID 59208390) is ethyl 5-[6-(butan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[6-(butan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[6-(butan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(NC(=O)NC(C)CC)cc2-c2nc(C(F)(F)F)cs2)c1.
What is the InChIKey of ethyl 5-[6-(butan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The InChIKey is ZALQLCVKGZFLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3S/c1-4-12(3)28-21(32)30-18-7-15(19-29-17(11-34-19)22(23,24)25)16(10-27-18)13-6-14(9-26-8-13)20(31)33-5-2/h6-12H,4-5H2,1-3H3,(H2,27,28,30,32).
What are the key properties of ethyl 5-[6-(butan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
ethyl 5-[6-(butan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 493.51 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[6-(butan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 59208390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).