ethyl 6-amino-4-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

C33H32F2N4O3 — CID 169391370

IUPACethyl 6-amino-4-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C33H32F2N4O3/c1-3-41-33(40)29-21(2)42-32(37)28(20-36)30(29)22-8-14-27(15-9-22)38-16-18-39(19-17-38)31(23-4-10-25(34)11-5-23)24-6-12-26(35)13-7-24/h4-15,30-31H,3,16-19,37H2,1-2H3
InChIKeyOFSLCARZYRJSGP-UHFFFAOYSA-N
MW570.64 g/mol
LogP5.52
Rot. Bonds7

About ethyl 6-amino-4-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-4-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169391370) has the molecular formula C33H32F2N4O3 and a molecular weight of 570.64 g/mol. Its IUPAC name is ethyl 6-amino-4-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-4-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID169391370
Molecular FormulaC33H32F2N4O3
Molecular Weight570.64 g/mol
Exact Mass570.24
IUPAC Nameethyl 6-amino-4-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C33H32F2N4O3/c1-3-41-33(40)29-21(2)42-32(37)28(20-36)30(29)22-8-14-27(15-9-22)38-16-18-39(19-17-38)31(23-4-10-25(34)11-5-23)24-6-12-26(35)13-7-24/h4-15,30-31H,3,16-19,37H2,1-2H3
InChIKeyOFSLCARZYRJSGP-UHFFFAOYSA-N
XLogP5.52
TPSA91.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.64
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-amino-4-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-amino-5-cyano-4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 3470610
ethyl 6-amino-5-cyano-4-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390631
ethyl 6-amino-5-cyano-2-methyl-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 169391153
ethyl 6-amino-5-cyano-4-(2-fluoro-4-pyrrolidin-1-ylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391154
ethyl 6-amino-5-cyano-4-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391155
ethyl 6-amino-5-cyano-2-methyl-4-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 169391157
ethyl 6-amino-5-cyano-4-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392246
ethyl 6-amino-5-cyano-4-[4-(3-fluoro-N-methylanilino)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392337
ethyl 6-amino-5-cyano-4-[3-cyano-4-(dimethylamino)-2-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392431
ethyl 6-amino-5-cyano-2-methyl-4-[4-(4-phenylpiperazin-1-yl)phenyl]-4H-pyran-3-carboxylate
CID 101046734
ethyl 6-amino-4-[4-(4-benzylpiperazin-1-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 101046735
ethyl 6-amino-5-cyano-2-methyl-4-[4-(morpholin-4-yl)phenyl]-4H-pyran-3-carboxylate
CID 2779719

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-4-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 169391370) is ethyl 6-amino-4-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-4-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-4-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of ethyl 6-amino-4-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is OFSLCARZYRJSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N4O3/c1-3-41-33(40)29-21(2)42-32(37)28(20-36)30(29)22-8-14-27(15-9-22)38-16-18-39(19-17-38)31(23-4-10-25(34)11-5-23)24-6-12-26(35)13-7-24/h4-15,30-31H,3,16-19,37H2,1-2H3.
What are the key properties of ethyl 6-amino-4-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-4-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 570.64 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-4-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169391370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).