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

C23H25F3N6O4S — CID 67057198

IUPACmethyl 6-[2-(dimethylamino)ethoxy]-5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(C(=O)OC)cnc2OCCN(C)C)cn1
InChIInChI=1S/C23H25F3N6O4S/c1-5-27-22(34)31-18-9-15(20-30-17(12-37-20)23(24,25)26)16(11-28-18)14-8-13(21(33)35-4)10-29-19(14)36-7-6-32(2)3/h8-12H,5-7H2,1-4H3,(H2,27,28,31,34)
InChIKeyWRVMARYZBNTVHH-UHFFFAOYSA-N
MW538.55 g/mol
LogP4.15
Rot. Bonds9

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

methyl 6-[2-(dimethylamino)ethoxy]-5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 67057198) has the molecular formula C23H25F3N6O4S and a molecular weight of 538.55 g/mol. Its IUPAC name is methyl 6-[2-(dimethylamino)ethoxy]-5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-(dimethylamino)ethoxy]-5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
PubChem CID67057198
Molecular FormulaC23H25F3N6O4S
Molecular Weight538.55 g/mol
Exact Mass538.16
IUPAC Namemethyl 6-[2-(dimethylamino)ethoxy]-5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(C(=O)OC)cnc2OCCN(C)C)cn1
InChIInChI=1S/C23H25F3N6O4S/c1-5-27-22(34)31-18-9-15(20-30-17(12-37-20)23(24,25)26)16(11-28-18)14-8-13(21(33)35-4)10-29-19(14)36-7-6-32(2)3/h8-12H,5-7H2,1-4H3,(H2,27,28,31,34)
InChIKeyWRVMARYZBNTVHH-UHFFFAOYSA-N
XLogP4.15
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.55
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-(dimethylamino)ethoxy]-5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[2-(dimethylamino)ethoxy]-5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate (CID 67057198) is methyl 6-[2-(dimethylamino)ethoxy]-5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[2-(dimethylamino)ethoxy]-5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[2-(dimethylamino)ethoxy]-5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(C(=O)OC)cnc2OCCN(C)C)cn1.
What is the InChIKey of methyl 6-[2-(dimethylamino)ethoxy]-5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The InChIKey is WRVMARYZBNTVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O4S/c1-5-27-22(34)31-18-9-15(20-30-17(12-37-20)23(24,25)26)16(11-28-18)14-8-13(21(33)35-4)10-29-19(14)36-7-6-32(2)3/h8-12H,5-7H2,1-4H3,(H2,27,28,31,34).
What are the key properties of methyl 6-[2-(dimethylamino)ethoxy]-5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
methyl 6-[2-(dimethylamino)ethoxy]-5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 538.55 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(dimethylamino)ethoxy]-5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 67057198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).