ethyl 6-amino-5-cyano-4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-methyl-4H-pyran-3-carboxylate

C21H24FN3O5 — CID 169390663

IUPACethyl 6-amino-5-cyano-4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(NC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C21H24FN3O5/c1-6-28-19(26)16-11(2)29-18(24)13(10-23)17(16)12-7-8-15(14(22)9-12)25-20(27)30-21(3,4)5/h7-9,17H,6,24H2,1-5H3,(H,25,27)
InChIKeyFSLVZYNVDFGPPF-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.82
Rot. Bonds4

About ethyl 6-amino-5-cyano-4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169390663) has the molecular formula C21H24FN3O5 and a molecular weight of 417.44 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID169390663
Molecular FormulaC21H24FN3O5
Molecular Weight417.44 g/mol
Exact Mass417.17
IUPAC Nameethyl 6-amino-5-cyano-4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(NC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C21H24FN3O5/c1-6-28-19(26)16-11(2)29-18(24)13(10-23)17(16)12-7-8-15(14(22)9-12)25-20(27)30-21(3,4)5/h7-9,17H,6,24H2,1-5H3,(H,25,27)
InChIKeyFSLVZYNVDFGPPF-UHFFFAOYSA-N
XLogP3.82
TPSA123.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 6-amino-5-cyano-4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-methyl-4H-pyran-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-(acetylamino)phenyl]-6-amino-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 2839319
ethyl N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]carbamate
CID 54685525
N-[4-(2-amino-3-cyano-7-methyl-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)phenyl]acetamide
CID 2839407
ethyl 6-amino-5-cyano-4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 3470610
Ethyl 3-{4-[(tert-butoxycarbonyl)amino]2-fluorophenyl}propanoate
CID 59368647
Ethyl 4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexane-1-carboxylate
CID 59411687
Tert-butyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate
CID 59411696
Ethyl 4-(4-(tert-butoxycarbonylamino)-3-fluorophenyl)cyclohex-3-enecarboxylate
CID 59411701
Prop-1-en-2-yl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate
CID 89048395
Methyl 2-cyano-4,4,4-trifluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-(trifluoromethyl)butanoate
CID 137363050
Tert-butyl 2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetate
CID 141140698
methyl 6-amino-5-cyano-4-[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 147307953

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-methyl-4H-pyran-3-carboxylate (CID 169390663) is ethyl 6-amino-5-cyano-4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(NC(=O)OC(C)(C)C)c(F)c1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is FSLVZYNVDFGPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O5/c1-6-28-19(26)16-11(2)29-18(24)13(10-23)17(16)12-7-8-15(14(22)9-12)25-20(27)30-21(3,4)5/h7-9,17H,6,24H2,1-5H3,(H,25,27).
What are the key properties of ethyl 6-amino-5-cyano-4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 417.44 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169390663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).