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

C26H28F3N7O5S — CID 67057189

IUPACmethyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-morpholin-4-ylethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)c(C(=O)NCCN3CCOCC3)s2)c(-c2cncc(C(=O)OC)c2)cn1
InChIInChI=1S/C26H28F3N7O5S/c1-3-31-25(39)34-19-11-17(18(14-33-19)15-10-16(13-30-12-15)24(38)40-2)23-35-21(26(27,28)29)20(42-23)22(37)32-4-5-36-6-8-41-9-7-36/h10-14H,3-9H2,1-2H3,(H,32,37)(H2,31,33,34,39)
InChIKeyAFRKSKINQYDSHR-UHFFFAOYSA-N
MW607.62 g/mol
LogP3.28
Rot. Bonds9

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

methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-morpholin-4-ylethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 67057189) has the molecular formula C26H28F3N7O5S and a molecular weight of 607.62 g/mol. Its IUPAC name is methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-morpholin-4-ylethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-morpholin-4-ylethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
PubChem CID67057189
Molecular FormulaC26H28F3N7O5S
Molecular Weight607.62 g/mol
Exact Mass607.18
IUPAC Namemethyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-morpholin-4-ylethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)c(C(=O)NCCN3CCOCC3)s2)c(-c2cncc(C(=O)OC)c2)cn1
InChIInChI=1S/C26H28F3N7O5S/c1-3-31-25(39)34-19-11-17(18(14-33-19)15-10-16(13-30-12-15)24(38)40-2)23-35-21(26(27,28)29)20(42-23)22(37)32-4-5-36-6-8-41-9-7-36/h10-14H,3-9H2,1-2H3,(H,32,37)(H2,31,33,34,39)
InChIKeyAFRKSKINQYDSHR-UHFFFAOYSA-N
XLogP3.28
TPSA147.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.62
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-morpholin-4-ylethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-morpholin-4-ylethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-morpholin-4-ylethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate (CID 67057189) is methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-morpholin-4-ylethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-morpholin-4-ylethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-morpholin-4-ylethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)c(C(=O)NCCN3CCOCC3)s2)c(-c2cncc(C(=O)OC)c2)cn1.
What is the InChIKey of methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-morpholin-4-ylethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The InChIKey is AFRKSKINQYDSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O5S/c1-3-31-25(39)34-19-11-17(18(14-33-19)15-10-16(13-30-12-15)24(38)40-2)23-35-21(26(27,28)29)20(42-23)22(37)32-4-5-36-6-8-41-9-7-36/h10-14H,3-9H2,1-2H3,(H,32,37)(H2,31,33,34,39).
What are the key properties of methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-morpholin-4-ylethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-morpholin-4-ylethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 607.62 g/mol, XLogP of 3.28, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-morpholin-4-ylethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 67057189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).