ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-methoxyethyl)-2-oxopyridine-3-carboxylate

C25H21ClF4N6O4 — CID 59354509

IUPACethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-methoxyethyl)-2-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)cn(CCOC)c1=O
InChIInChI=1S/C25H21ClF4N6O4/c1-3-40-23(38)16-10-14(13-35(22(16)37)8-9-39-2)17-12-31-24(32-15-4-5-19(27)18(26)11-15)33-21(17)36-7-6-20(34-36)25(28,29)30/h4-7,10-13H,3,8-9H2,1-2H3,(H,31,32,33)
InChIKeyZDOHPVYGTRNWGN-UHFFFAOYSA-N
MW580.93 g/mol
LogP4.87
Rot. Bonds9

About ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-methoxyethyl)-2-oxopyridine-3-carboxylate

ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-methoxyethyl)-2-oxopyridine-3-carboxylate (PubChem CID 59354509) has the molecular formula C25H21ClF4N6O4 and a molecular weight of 580.93 g/mol. Its IUPAC name is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-methoxyethyl)-2-oxopyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-methoxyethyl)-2-oxopyridine-3-carboxylate
PubChem CID59354509
Molecular FormulaC25H21ClF4N6O4
Molecular Weight580.93 g/mol
Exact Mass580.12
IUPAC Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-methoxyethyl)-2-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)cn(CCOC)c1=O
InChIInChI=1S/C25H21ClF4N6O4/c1-3-40-23(38)16-10-14(13-35(22(16)37)8-9-39-2)17-12-31-24(32-15-4-5-19(27)18(26)11-15)33-21(17)36-7-6-20(34-36)25(28,29)30/h4-7,10-13H,3,8-9H2,1-2H3,(H,31,32,33)
InChIKeyZDOHPVYGTRNWGN-UHFFFAOYSA-N
XLogP4.87
TPSA113.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.93
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-methoxyethyl)-2-oxopyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-methoxyethyl)-2-oxopyridine-3-carboxylate (CID 59354509) is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-methoxyethyl)-2-oxopyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-methoxyethyl)-2-oxopyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-methoxyethyl)-2-oxopyridine-3-carboxylate is CCOC(=O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)cn(CCOC)c1=O.
What is the InChIKey of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-methoxyethyl)-2-oxopyridine-3-carboxylate?
The InChIKey is ZDOHPVYGTRNWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF4N6O4/c1-3-40-23(38)16-10-14(13-35(22(16)37)8-9-39-2)17-12-31-24(32-15-4-5-19(27)18(26)11-15)33-21(17)36-7-6-20(34-36)25(28,29)30/h4-7,10-13H,3,8-9H2,1-2H3,(H,31,32,33).
What are the key properties of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-methoxyethyl)-2-oxopyridine-3-carboxylate?
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-methoxyethyl)-2-oxopyridine-3-carboxylate has a molecular weight of 580.93 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-methoxyethyl)-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 59354509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).