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

C21H20F3N5O3S — CID 59208436

IUPACethyl 5-[6-(propan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(NC(=O)NC(C)C)cc2-c2nc(C(F)(F)F)cs2)c1
InChIInChI=1S/C21H20F3N5O3S/c1-4-32-19(30)13-5-12(7-25-8-13)15-9-26-17(29-20(31)27-11(2)3)6-14(15)18-28-16(10-33-18)21(22,23)24/h5-11H,4H2,1-3H3,(H2,26,27,29,31)
InChIKeyZYHKZKUNVMDXNK-UHFFFAOYSA-N
MW479.48 g/mol
LogP4.99
Rot. Bonds6

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

ethyl 5-[6-(propan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 59208436) has the molecular formula C21H20F3N5O3S and a molecular weight of 479.48 g/mol. Its IUPAC name is ethyl 5-[6-(propan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[6-(propan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
PubChem CID59208436
Molecular FormulaC21H20F3N5O3S
Molecular Weight479.48 g/mol
Exact Mass479.12
IUPAC Nameethyl 5-[6-(propan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(NC(=O)NC(C)C)cc2-c2nc(C(F)(F)F)cs2)c1
InChIInChI=1S/C21H20F3N5O3S/c1-4-32-19(30)13-5-12(7-25-8-13)15-9-26-17(29-20(31)27-11(2)3)6-14(15)18-28-16(10-33-18)21(22,23)24/h5-11H,4H2,1-3H3,(H2,26,27,29,31)
InChIKeyZYHKZKUNVMDXNK-UHFFFAOYSA-N
XLogP4.99
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[6-(propan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[6-(propan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate (CID 59208436) is ethyl 5-[6-(propan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[6-(propan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[6-(propan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(NC(=O)NC(C)C)cc2-c2nc(C(F)(F)F)cs2)c1.
What is the InChIKey of ethyl 5-[6-(propan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The InChIKey is ZYHKZKUNVMDXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3S/c1-4-32-19(30)13-5-12(7-25-8-13)15-9-26-17(29-20(31)27-11(2)3)6-14(15)18-28-16(10-33-18)21(22,23)24/h5-11H,4H2,1-3H3,(H2,26,27,29,31).
What are the key properties of ethyl 5-[6-(propan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
ethyl 5-[6-(propan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 479.48 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[6-(propan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 59208436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).