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

C25H21F3N4O6 — CID 147795357

IUPACmethyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4H-pyran-3-carboxylate
SMILESCOC(=O)CC1=C(C(=O)OC)C(c2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)C(C#N)=C(N)O1
InChIInChI=1S/C25H21F3N4O6/c1-36-19(33)11-18-21(23(34)37-2)20(17(12-29)22(30)38-18)13-5-3-7-15(9-13)31-24(35)32-16-8-4-6-14(10-16)25(26,27)28/h3-10,20H,11,30H2,1-2H3,(H2,31,32,35)
InChIKeyHKLKUMCTTJVYAU-UHFFFAOYSA-N
MW530.46 g/mol
LogP4.15
Rot. Bonds6

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

methyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4H-pyran-3-carboxylate (PubChem CID 147795357) has the molecular formula C25H21F3N4O6 and a molecular weight of 530.46 g/mol. Its IUPAC name is methyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4H-pyran-3-carboxylate
PubChem CID147795357
Molecular FormulaC25H21F3N4O6
Molecular Weight530.46 g/mol
Exact Mass530.14
IUPAC Namemethyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4H-pyran-3-carboxylate
SMILESCOC(=O)CC1=C(C(=O)OC)C(c2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)C(C#N)=C(N)O1
InChIInChI=1S/C25H21F3N4O6/c1-36-19(33)11-18-21(23(34)37-2)20(17(12-29)22(30)38-18)13-5-3-7-15(9-13)31-24(35)32-16-8-4-6-14(10-16)25(26,27)28/h3-10,20H,11,30H2,1-2H3,(H2,31,32,35)
InChIKeyHKLKUMCTTJVYAU-UHFFFAOYSA-N
XLogP4.15
TPSA152.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.46
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4H-pyran-3-carboxylate?
The IUPAC name of methyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4H-pyran-3-carboxylate (CID 147795357) is methyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4H-pyran-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4H-pyran-3-carboxylate is COC(=O)CC1=C(C(=O)OC)C(c2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)C(C#N)=C(N)O1.
What is the InChIKey of methyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4H-pyran-3-carboxylate?
The InChIKey is HKLKUMCTTJVYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O6/c1-36-19(33)11-18-21(23(34)37-2)20(17(12-29)22(30)38-18)13-5-3-7-15(9-13)31-24(35)32-16-8-4-6-14(10-16)25(26,27)28/h3-10,20H,11,30H2,1-2H3,(H2,31,32,35).
What are the key properties of methyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4H-pyran-3-carboxylate?
methyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4H-pyran-3-carboxylate has a molecular weight of 530.46 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4H-pyran-3-carboxylate is sourced from PubChem (CID 147795357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).