methyl 6-amino-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate

C25H20ClF3N4O6 — CID 147416889

IUPACmethyl 6-amino-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
SMILESCOC(=O)CC1=C(C(=O)OC)C(c2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)C(C#N)=C(N)O1
InChIInChI=1S/C25H20ClF3N4O6/c1-37-19(34)10-18-21(23(35)38-2)20(15(11-30)22(31)39-18)12-4-3-5-13(8-12)32-24(36)33-14-6-7-17(26)16(9-14)25(27,28)29/h3-9,20H,10,31H2,1-2H3,(H2,32,33,36)
InChIKeyDRSAYOORKTWWIJ-UHFFFAOYSA-N
MW564.90 g/mol
LogP4.80
Rot. Bonds6

About methyl 6-amino-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate

methyl 6-amino-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate (PubChem CID 147416889) has the molecular formula C25H20ClF3N4O6 and a molecular weight of 564.90 g/mol. Its IUPAC name is methyl 6-amino-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
PubChem CID147416889
Molecular FormulaC25H20ClF3N4O6
Molecular Weight564.90 g/mol
Exact Mass564.10
IUPAC Namemethyl 6-amino-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
SMILESCOC(=O)CC1=C(C(=O)OC)C(c2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)C(C#N)=C(N)O1
InChIInChI=1S/C25H20ClF3N4O6/c1-37-19(34)10-18-21(23(35)38-2)20(15(11-30)22(31)39-18)12-4-3-5-13(8-12)32-24(36)33-14-6-7-17(26)16(9-14)25(27,28)29/h3-9,20H,10,31H2,1-2H3,(H2,32,33,36)
InChIKeyDRSAYOORKTWWIJ-UHFFFAOYSA-N
XLogP4.80
TPSA152.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.90
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
The IUPAC name of methyl 6-amino-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate (CID 147416889) is methyl 6-amino-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl 6-amino-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
The canonical SMILES for methyl 6-amino-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate is COC(=O)CC1=C(C(=O)OC)C(c2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)C(C#N)=C(N)O1.
What is the InChIKey of methyl 6-amino-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
The InChIKey is DRSAYOORKTWWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N4O6/c1-37-19(34)10-18-21(23(35)38-2)20(15(11-30)22(31)39-18)12-4-3-5-13(8-12)32-24(36)33-14-6-7-17(26)16(9-14)25(27,28)29/h3-9,20H,10,31H2,1-2H3,(H2,32,33,36).
What are the key properties of methyl 6-amino-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
methyl 6-amino-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate has a molecular weight of 564.90 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 147416889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).