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

C28H30F3N7O7S — CID 67057190

IUPACmethyl 2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)-4-[5-(2-morpholin-4-ylethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
SMILESCCNC(=O)Nc1ncc(-c2cncc(C(=O)OC)c2)c(-c2nc(C(F)(F)F)c(C(=O)NCCN3CCOCC3)s2)c1C(=O)OC
InChIInChI=1S/C28H30F3N7O7S/c1-4-33-27(42)37-22-19(26(41)44-3)18(17(14-35-22)15-11-16(13-32-12-15)25(40)43-2)24-36-21(28(29,30)31)20(46-24)23(39)34-5-6-38-7-9-45-10-8-38/h11-14H,4-10H2,1-3H3,(H,34,39)(H2,33,35,37,42)
InChIKeyLVNKVJQMVGSVMI-UHFFFAOYSA-N
MW665.65 g/mol
LogP3.06
Rot. Bonds10

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

methyl 2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)-4-[5-(2-morpholin-4-ylethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate (PubChem CID 67057190) has the molecular formula C28H30F3N7O7S and a molecular weight of 665.65 g/mol. Its IUPAC name is methyl 2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)-4-[5-(2-morpholin-4-ylethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)-4-[5-(2-morpholin-4-ylethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
PubChem CID67057190
Molecular FormulaC28H30F3N7O7S
Molecular Weight665.65 g/mol
Exact Mass665.19
IUPAC Namemethyl 2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)-4-[5-(2-morpholin-4-ylethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
SMILESCCNC(=O)Nc1ncc(-c2cncc(C(=O)OC)c2)c(-c2nc(C(F)(F)F)c(C(=O)NCCN3CCOCC3)s2)c1C(=O)OC
InChIInChI=1S/C28H30F3N7O7S/c1-4-33-27(42)37-22-19(26(41)44-3)18(17(14-35-22)15-11-16(13-32-12-15)25(40)43-2)24-36-21(28(29,30)31)20(46-24)23(39)34-5-6-38-7-9-45-10-8-38/h11-14H,4-10H2,1-3H3,(H,34,39)(H2,33,35,37,42)
InChIKeyLVNKVJQMVGSVMI-UHFFFAOYSA-N
XLogP3.06
TPSA173.97 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.65
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze methyl 2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)-4-[5-(2-morpholin-4-ylethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)-4-[5-(2-morpholin-4-ylethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)-4-[5-(2-morpholin-4-ylethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate (CID 67057190) is methyl 2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)-4-[5-(2-morpholin-4-ylethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)-4-[5-(2-morpholin-4-ylethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)-4-[5-(2-morpholin-4-ylethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate is CCNC(=O)Nc1ncc(-c2cncc(C(=O)OC)c2)c(-c2nc(C(F)(F)F)c(C(=O)NCCN3CCOCC3)s2)c1C(=O)OC.
What is the InChIKey of methyl 2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)-4-[5-(2-morpholin-4-ylethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate?
The InChIKey is LVNKVJQMVGSVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O7S/c1-4-33-27(42)37-22-19(26(41)44-3)18(17(14-35-22)15-11-16(13-32-12-15)25(40)43-2)24-36-21(28(29,30)31)20(46-24)23(39)34-5-6-38-7-9-45-10-8-38/h11-14H,4-10H2,1-3H3,(H,34,39)(H2,33,35,37,42).
What are the key properties of methyl 2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)-4-[5-(2-morpholin-4-ylethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate?
methyl 2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)-4-[5-(2-morpholin-4-ylethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate has a molecular weight of 665.65 g/mol, XLogP of 3.06, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)-4-[5-(2-morpholin-4-ylethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67057190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).