methyl 3-amino-4-cyano-1-[3-[(4-phenoxyphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate

C26H20N4O4 — CID 168550437

IUPACmethyl 3-amino-4-cyano-1-[3-[(4-phenoxyphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C26H20N4O4/c1-33-26(32)24-23(28)18(15-27)16-30(24)20-7-5-6-17(14-20)25(31)29-19-10-12-22(13-11-19)34-21-8-3-2-4-9-21/h2-14,16H,28H2,1H3,(H,29,31)
InChIKeyZQCUDWUXVGDXCM-UHFFFAOYSA-N
MW452.47 g/mol
LogP4.76
Rot. Bonds6

About methyl 3-amino-4-cyano-1-[3-[(4-phenoxyphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[3-[(4-phenoxyphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate (PubChem CID 168550437) has the molecular formula C26H20N4O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[3-[(4-phenoxyphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[3-[(4-phenoxyphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
PubChem CID168550437
Molecular FormulaC26H20N4O4
Molecular Weight452.47 g/mol
Exact Mass452.15
IUPAC Namemethyl 3-amino-4-cyano-1-[3-[(4-phenoxyphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C26H20N4O4/c1-33-26(32)24-23(28)18(15-27)16-30(24)20-7-5-6-17(14-20)25(31)29-19-10-12-22(13-11-19)34-21-8-3-2-4-9-21/h2-14,16H,28H2,1H3,(H,29,31)
InChIKeyZQCUDWUXVGDXCM-UHFFFAOYSA-N
XLogP4.76
TPSA119.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-4-cyano-1-[3-[(2,6-dimethylphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168546550
methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168550440
methyl 3-amino-4-cyano-1-[4-(3-methoxyphenoxy)phenyl]pyrrole-2-carboxylate
CID 168546300
methyl 3-amino-4-cyano-1-(3-phenylmethoxyphenyl)pyrrole-2-carboxylate
CID 168545662
methyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate
CID 168550299
methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate
CID 168545889
methyl 3-amino-4-cyano-1-[4-[(4-fluorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168546015
methyl 3-amino-4-cyano-1-[3-(diethylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168546892
methyl 3-amino-4-cyano-1-[4-(thiophene-2-carbonylamino)phenyl]pyrrole-2-carboxylate
CID 168549385
methyl 3-amino-1-[3-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547936
methyl 3-amino-4-cyano-1-(3-methyl-2-phenoxyphenyl)pyrrole-2-carboxylate
CID 168548362
methyl 3-amino-4-cyano-1-[2-[(4-methylphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168546398

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[3-[(4-phenoxyphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[3-[(4-phenoxyphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate (CID 168550437) is methyl 3-amino-4-cyano-1-[3-[(4-phenoxyphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[3-[(4-phenoxyphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[3-[(4-phenoxyphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[3-[(4-phenoxyphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate?
The InChIKey is ZQCUDWUXVGDXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O4/c1-33-26(32)24-23(28)18(15-27)16-30(24)20-7-5-6-17(14-20)25(31)29-19-10-12-22(13-11-19)34-21-8-3-2-4-9-21/h2-14,16H,28H2,1H3,(H,29,31).
What are the key properties of methyl 3-amino-4-cyano-1-[3-[(4-phenoxyphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[3-[(4-phenoxyphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate has a molecular weight of 452.47 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[3-[(4-phenoxyphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168550437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).