methyl 4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-(1-methylpiperidin-4-yl)oxypyridine-2-carboxylate

C25H27F3N6O4S — CID 67057166

IUPACmethyl 4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-(1-methylpiperidin-4-yl)oxypyridine-2-carboxylate
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(OC3CCN(C)CC3)nc(C(=O)OC)c2)cn1
InChIInChI=1S/C25H27F3N6O4S/c1-4-29-24(36)33-20-11-16(22-32-19(13-39-22)25(26,27)28)17(12-30-20)14-9-18(23(35)37-3)31-21(10-14)38-15-5-7-34(2)8-6-15/h9-13,15H,4-8H2,1-3H3,(H2,29,30,33,36)
InChIKeyQHYLITOVNDVSOX-UHFFFAOYSA-N
MW564.59 g/mol
LogP4.69
Rot. Bonds7

About methyl 4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-(1-methylpiperidin-4-yl)oxypyridine-2-carboxylate

methyl 4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-(1-methylpiperidin-4-yl)oxypyridine-2-carboxylate (PubChem CID 67057166) has the molecular formula C25H27F3N6O4S and a molecular weight of 564.59 g/mol. Its IUPAC name is methyl 4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-(1-methylpiperidin-4-yl)oxypyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-(1-methylpiperidin-4-yl)oxypyridine-2-carboxylate
PubChem CID67057166
Molecular FormulaC25H27F3N6O4S
Molecular Weight564.59 g/mol
Exact Mass564.18
IUPAC Namemethyl 4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-(1-methylpiperidin-4-yl)oxypyridine-2-carboxylate
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(OC3CCN(C)CC3)nc(C(=O)OC)c2)cn1
InChIInChI=1S/C25H27F3N6O4S/c1-4-29-24(36)33-20-11-16(22-32-19(13-39-22)25(26,27)28)17(12-30-20)14-9-18(23(35)37-3)31-21(10-14)38-15-5-7-34(2)8-6-15/h9-13,15H,4-8H2,1-3H3,(H2,29,30,33,36)
InChIKeyQHYLITOVNDVSOX-UHFFFAOYSA-N
XLogP4.69
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.59
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-(1-methylpiperidin-4-yl)oxypyridine-2-carboxylate?
The IUPAC name of methyl 4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-(1-methylpiperidin-4-yl)oxypyridine-2-carboxylate (CID 67057166) is methyl 4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-(1-methylpiperidin-4-yl)oxypyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-(1-methylpiperidin-4-yl)oxypyridine-2-carboxylate?
The canonical SMILES for methyl 4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-(1-methylpiperidin-4-yl)oxypyridine-2-carboxylate is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(OC3CCN(C)CC3)nc(C(=O)OC)c2)cn1.
What is the InChIKey of methyl 4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-(1-methylpiperidin-4-yl)oxypyridine-2-carboxylate?
The InChIKey is QHYLITOVNDVSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O4S/c1-4-29-24(36)33-20-11-16(22-32-19(13-39-22)25(26,27)28)17(12-30-20)14-9-18(23(35)37-3)31-21(10-14)38-15-5-7-34(2)8-6-15/h9-13,15H,4-8H2,1-3H3,(H2,29,30,33,36).
What are the key properties of methyl 4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-(1-methylpiperidin-4-yl)oxypyridine-2-carboxylate?
methyl 4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-(1-methylpiperidin-4-yl)oxypyridine-2-carboxylate has a molecular weight of 564.59 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-(1-methylpiperidin-4-yl)oxypyridine-2-carboxylate is sourced from PubChem (CID 67057166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).