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

C21H20F3N5O4S — CID 67057180

IUPACmethyl 6-ethoxy-4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxylate
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(OCC)nc(C(=O)OC)c2)cn1
InChIInChI=1S/C21H20F3N5O4S/c1-4-25-20(31)29-16-8-12(18-28-15(10-34-18)21(22,23)24)13(9-26-16)11-6-14(19(30)32-3)27-17(7-11)33-5-2/h6-10H,4-5H2,1-3H3,(H2,25,26,29,31)
InChIKeyTZVDOJTYSPKRMR-UHFFFAOYSA-N
MW495.48 g/mol
LogP4.61
Rot. Bonds7

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

methyl 6-ethoxy-4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxylate (PubChem CID 67057180) has the molecular formula C21H20F3N5O4S and a molecular weight of 495.48 g/mol. Its IUPAC name is methyl 6-ethoxy-4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-ethoxy-4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxylate
PubChem CID67057180
Molecular FormulaC21H20F3N5O4S
Molecular Weight495.48 g/mol
Exact Mass495.12
IUPAC Namemethyl 6-ethoxy-4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxylate
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(OCC)nc(C(=O)OC)c2)cn1
InChIInChI=1S/C21H20F3N5O4S/c1-4-25-20(31)29-16-8-12(18-28-15(10-34-18)21(22,23)24)13(9-26-16)11-6-14(19(30)32-3)27-17(7-11)33-5-2/h6-10H,4-5H2,1-3H3,(H2,25,26,29,31)
InChIKeyTZVDOJTYSPKRMR-UHFFFAOYSA-N
XLogP4.61
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 6-ethoxy-4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-ethoxy-4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-ethoxy-4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxylate (CID 67057180) is methyl 6-ethoxy-4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-ethoxy-4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-ethoxy-4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxylate is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(OCC)nc(C(=O)OC)c2)cn1.
What is the InChIKey of methyl 6-ethoxy-4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxylate?
The InChIKey is TZVDOJTYSPKRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O4S/c1-4-25-20(31)29-16-8-12(18-28-15(10-34-18)21(22,23)24)13(9-26-16)11-6-14(19(30)32-3)27-17(7-11)33-5-2/h6-10H,4-5H2,1-3H3,(H2,25,26,29,31).
What are the key properties of methyl 6-ethoxy-4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxylate?
methyl 6-ethoxy-4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxylate has a molecular weight of 495.48 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-ethoxy-4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxylate is sourced from PubChem (CID 67057180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).