methyl 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-(oxan-2-ylmethoxy)pyridine-3-carboxylate

C25H26F3N5O5S — CID 150964103

About methyl 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-(oxan-2-ylmethoxy)pyridine-3-carboxylate

methyl 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-(oxan-2-ylmethoxy)pyridine-3-carboxylate (PubChem CID 150964103) has the molecular formula C25H26F3N5O5S and a molecular weight of 565.57 g/mol. Its IUPAC name is methyl 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-(oxan-2-ylmethoxy)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-(oxan-2-ylmethoxy)pyridine-3-carboxylate
• PubChem CID: 150964103
• Molecular Formula: C25H26F3N5O5S
• Molecular Weight: 565.57 g/mol
• Exact Mass: 565.16
• IUPAC Name: methyl 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-(oxan-2-ylmethoxy)pyridine-3-carboxylate
• SMILES: CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(C(=O)OC)cnc2OCC2CCCCO2)cn1
• InChI: InChI=1S/C25H26F3N5O5S/c1-3-29-24(35)33-20-9-17(22-32-19(13-39-22)25(26,27)28)18(11-30-20)16-8-14(23(34)36-2)10-31-21(16)38-12-15-6-4-5-7-37-15/h8-11,13,15H,3-7,12H2,1-2H3,(H2,29,30,33,35)
• InChIKey: LMSFDCQZCYCVQE-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 124.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.57
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-(oxan-2-ylmethoxy)pyridine-3-carboxylate?

The IUPAC name of methyl 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-(oxan-2-ylmethoxy)pyridine-3-carboxylate (CID 150964103) is methyl 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-(oxan-2-ylmethoxy)pyridine-3-carboxylate.

What is the SMILES notation for methyl 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-(oxan-2-ylmethoxy)pyridine-3-carboxylate?

The canonical SMILES for methyl 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-(oxan-2-ylmethoxy)pyridine-3-carboxylate is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(C(=O)OC)cnc2OCC2CCCCO2)cn1.

What is the InChIKey of methyl 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-(oxan-2-ylmethoxy)pyridine-3-carboxylate?

The InChIKey is LMSFDCQZCYCVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O5S/c1-3-29-24(35)33-20-9-17(22-32-19(13-39-22)25(26,27)28)18(11-30-20)16-8-14(23(34)36-2)10-31-21(16)38-12-15-6-4-5-7-37-15/h8-11,13,15H,3-7,12H2,1-2H3,(H2,29,30,33,35).

What are the key properties of methyl 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-(oxan-2-ylmethoxy)pyridine-3-carboxylate?

methyl 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-(oxan-2-ylmethoxy)pyridine-3-carboxylate has a molecular weight of 565.57 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-(oxan-2-ylmethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 150964103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).