2-(dimethylamino)ethyl 5-[2-[2-(dimethylamino)ethoxy]-5-[2-(dimethylamino)ethoxycarbonyl]-3-pyridinyl]-2-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate

C31H41F3N8O6S — CID 67057214

IUPAC2-(dimethylamino)ethyl 5-[2-[2-(dimethylamino)ethoxy]-5-[2-(dimethylamino)ethoxycarbonyl]-3-pyridinyl]-2-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
SMILESCCNC(=O)Nc1ncc(-c2cc(C(=O)OCCN(C)C)cnc2OCCN(C)C)c(-c2nc(C(F)(F)F)cs2)c1C(=O)OCCN(C)C
InChIInChI=1S/C31H41F3N8O6S/c1-8-35-30(45)39-25-24(29(44)48-14-11-42(6)7)23(27-38-22(18-49-27)31(32,33)34)21(17-36-25)20-15-19(28(43)47-13-10-41(4)5)16-37-26(20)46-12-9-40(2)3/h15-18H,8-14H2,1-7H3,(H2,35,36,39,45)
InChIKeyVYFRDWDJTVAJRK-UHFFFAOYSA-N
MW710.78 g/mol
LogP3.80
Rot. Bonds16

About 2-(dimethylamino)ethyl 5-[2-[2-(dimethylamino)ethoxy]-5-[2-(dimethylamino)ethoxycarbonyl]-3-pyridinyl]-2-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate

2-(dimethylamino)ethyl 5-[2-[2-(dimethylamino)ethoxy]-5-[2-(dimethylamino)ethoxycarbonyl]-3-pyridinyl]-2-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate (PubChem CID 67057214) has the molecular formula C31H41F3N8O6S and a molecular weight of 710.78 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 5-[2-[2-(dimethylamino)ethoxy]-5-[2-(dimethylamino)ethoxycarbonyl]-3-pyridinyl]-2-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 5-[2-[2-(dimethylamino)ethoxy]-5-[2-(dimethylamino)ethoxycarbonyl]-3-pyridinyl]-2-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
PubChem CID67057214
Molecular FormulaC31H41F3N8O6S
Molecular Weight710.78 g/mol
Exact Mass710.28
IUPAC Name2-(dimethylamino)ethyl 5-[2-[2-(dimethylamino)ethoxy]-5-[2-(dimethylamino)ethoxycarbonyl]-3-pyridinyl]-2-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
SMILESCCNC(=O)Nc1ncc(-c2cc(C(=O)OCCN(C)C)cnc2OCCN(C)C)c(-c2nc(C(F)(F)F)cs2)c1C(=O)OCCN(C)C
InChIInChI=1S/C31H41F3N8O6S/c1-8-35-30(45)39-25-24(29(44)48-14-11-42(6)7)23(27-38-22(18-49-27)31(32,33)34)21(17-36-25)20-15-19(28(43)47-13-10-41(4)5)16-37-26(20)46-12-9-40(2)3/h15-18H,8-14H2,1-7H3,(H2,35,36,39,45)
InChIKeyVYFRDWDJTVAJRK-UHFFFAOYSA-N
XLogP3.80
TPSA151.35 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.78
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-(dimethylamino)ethyl 5-[2-[2-(dimethylamino)ethoxy]-5-[2-(dimethylamino)ethoxycarbonyl]-3-pyridinyl]-2-(ethylcarbamoylamino)-4-[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 2-(dimethylamino)ethyl 5-[2-[2-(dimethylamino)ethoxy]-5-[2-(dimethylamino)ethoxycarbonyl]-3-pyridinyl]-2-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 5-[2-[2-(dimethylamino)ethoxy]-5-[2-(dimethylamino)ethoxycarbonyl]-3-pyridinyl]-2-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate (CID 67057214) is 2-(dimethylamino)ethyl 5-[2-[2-(dimethylamino)ethoxy]-5-[2-(dimethylamino)ethoxycarbonyl]-3-pyridinyl]-2-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 5-[2-[2-(dimethylamino)ethoxy]-5-[2-(dimethylamino)ethoxycarbonyl]-3-pyridinyl]-2-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 5-[2-[2-(dimethylamino)ethoxy]-5-[2-(dimethylamino)ethoxycarbonyl]-3-pyridinyl]-2-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate is CCNC(=O)Nc1ncc(-c2cc(C(=O)OCCN(C)C)cnc2OCCN(C)C)c(-c2nc(C(F)(F)F)cs2)c1C(=O)OCCN(C)C.
What is the InChIKey of 2-(dimethylamino)ethyl 5-[2-[2-(dimethylamino)ethoxy]-5-[2-(dimethylamino)ethoxycarbonyl]-3-pyridinyl]-2-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate?
The InChIKey is VYFRDWDJTVAJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F3N8O6S/c1-8-35-30(45)39-25-24(29(44)48-14-11-42(6)7)23(27-38-22(18-49-27)31(32,33)34)21(17-36-25)20-15-19(28(43)47-13-10-41(4)5)16-37-26(20)46-12-9-40(2)3/h15-18H,8-14H2,1-7H3,(H2,35,36,39,45).
What are the key properties of 2-(dimethylamino)ethyl 5-[2-[2-(dimethylamino)ethoxy]-5-[2-(dimethylamino)ethoxycarbonyl]-3-pyridinyl]-2-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate?
2-(dimethylamino)ethyl 5-[2-[2-(dimethylamino)ethoxy]-5-[2-(dimethylamino)ethoxycarbonyl]-3-pyridinyl]-2-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate has a molecular weight of 710.78 g/mol, XLogP of 3.80, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 5-[2-[2-(dimethylamino)ethoxy]-5-[2-(dimethylamino)ethoxycarbonyl]-3-pyridinyl]-2-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67057214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).