methyl 5-[2-[2-(dimethylamino)ethoxy]-5-methoxycarbonyl-3-pyridinyl]-2-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate

C25H27F3N6O6S — CID 67057200

IUPACmethyl 5-[2-[2-(dimethylamino)ethoxy]-5-methoxycarbonyl-3-pyridinyl]-2-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
SMILESCCNC(=O)Nc1ncc(-c2cc(C(=O)OC)cnc2OCCN(C)C)c(-c2nc(C(F)(F)F)cs2)c1C(=O)OC
InChIInChI=1S/C25H27F3N6O6S/c1-6-29-24(37)33-19-18(23(36)39-5)17(21-32-16(12-41-21)25(26,27)28)15(11-30-19)14-9-13(22(35)38-4)10-31-20(14)40-8-7-34(2)3/h9-12H,6-8H2,1-5H3,(H2,29,30,33,37)
InChIKeyUZZHGRVVAUNJDO-UHFFFAOYSA-N
MW596.59 g/mol
LogP3.94
Rot. Bonds10

About methyl 5-[2-[2-(dimethylamino)ethoxy]-5-methoxycarbonyl-3-pyridinyl]-2-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate

methyl 5-[2-[2-(dimethylamino)ethoxy]-5-methoxycarbonyl-3-pyridinyl]-2-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate (PubChem CID 67057200) has the molecular formula C25H27F3N6O6S and a molecular weight of 596.59 g/mol. Its IUPAC name is methyl 5-[2-[2-(dimethylamino)ethoxy]-5-methoxycarbonyl-3-pyridinyl]-2-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[2-(dimethylamino)ethoxy]-5-methoxycarbonyl-3-pyridinyl]-2-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
PubChem CID67057200
Molecular FormulaC25H27F3N6O6S
Molecular Weight596.59 g/mol
Exact Mass596.17
IUPAC Namemethyl 5-[2-[2-(dimethylamino)ethoxy]-5-methoxycarbonyl-3-pyridinyl]-2-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
SMILESCCNC(=O)Nc1ncc(-c2cc(C(=O)OC)cnc2OCCN(C)C)c(-c2nc(C(F)(F)F)cs2)c1C(=O)OC
InChIInChI=1S/C25H27F3N6O6S/c1-6-29-24(37)33-19-18(23(36)39-5)17(21-32-16(12-41-21)25(26,27)28)15(11-30-19)14-9-13(22(35)38-4)10-31-20(14)40-8-7-34(2)3/h9-12H,6-8H2,1-5H3,(H2,29,30,33,37)
InChIKeyUZZHGRVVAUNJDO-UHFFFAOYSA-N
XLogP3.94
TPSA144.87 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.59
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[2-(dimethylamino)ethoxy]-5-methoxycarbonyl-3-pyridinyl]-2-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[2-[2-(dimethylamino)ethoxy]-5-methoxycarbonyl-3-pyridinyl]-2-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate (CID 67057200) is methyl 5-[2-[2-(dimethylamino)ethoxy]-5-methoxycarbonyl-3-pyridinyl]-2-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[2-[2-(dimethylamino)ethoxy]-5-methoxycarbonyl-3-pyridinyl]-2-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[2-[2-(dimethylamino)ethoxy]-5-methoxycarbonyl-3-pyridinyl]-2-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate is CCNC(=O)Nc1ncc(-c2cc(C(=O)OC)cnc2OCCN(C)C)c(-c2nc(C(F)(F)F)cs2)c1C(=O)OC.
What is the InChIKey of methyl 5-[2-[2-(dimethylamino)ethoxy]-5-methoxycarbonyl-3-pyridinyl]-2-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate?
The InChIKey is UZZHGRVVAUNJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O6S/c1-6-29-24(37)33-19-18(23(36)39-5)17(21-32-16(12-41-21)25(26,27)28)15(11-30-19)14-9-13(22(35)38-4)10-31-20(14)40-8-7-34(2)3/h9-12H,6-8H2,1-5H3,(H2,29,30,33,37).
What are the key properties of methyl 5-[2-[2-(dimethylamino)ethoxy]-5-methoxycarbonyl-3-pyridinyl]-2-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate?
methyl 5-[2-[2-(dimethylamino)ethoxy]-5-methoxycarbonyl-3-pyridinyl]-2-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate has a molecular weight of 596.59 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[2-(dimethylamino)ethoxy]-5-methoxycarbonyl-3-pyridinyl]-2-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67057200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).