methyl 3-amino-4-cyano-1-[3-(2-pyridin-4-ylethyl)phenyl]pyrrole-2-carboxylate

C20H18N4O2 — CID 168548193

IUPACmethyl 3-amino-4-cyano-1-[3-(2-pyridin-4-ylethyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cccc(CCc2ccncc2)c1
InChIInChI=1S/C20H18N4O2/c1-26-20(25)19-18(22)16(12-21)13-24(19)17-4-2-3-15(11-17)6-5-14-7-9-23-10-8-14/h2-4,7-11,13H,5-6,22H2,1H3
InChIKeyLTYAUDSPUMOFNM-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.90
Rot. Bonds5

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

methyl 3-amino-4-cyano-1-[3-(2-pyridin-4-ylethyl)phenyl]pyrrole-2-carboxylate (PubChem CID 168548193) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[3-(2-pyridin-4-ylethyl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[3-(2-pyridin-4-ylethyl)phenyl]pyrrole-2-carboxylate
PubChem CID168548193
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Namemethyl 3-amino-4-cyano-1-[3-(2-pyridin-4-ylethyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cccc(CCc2ccncc2)c1
InChIInChI=1S/C20H18N4O2/c1-26-20(25)19-18(22)16(12-21)13-24(19)17-4-2-3-15(11-17)6-5-14-7-9-23-10-8-14/h2-4,7-11,13H,5-6,22H2,1H3
InChIKeyLTYAUDSPUMOFNM-UHFFFAOYSA-N
XLogP2.90
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168550440
methyl 3-amino-4-cyano-1-(3-phenylmethoxyphenyl)pyrrole-2-carboxylate
CID 168545662
methyl 3-amino-4-cyano-1-[3-(1H-imidazol-5-yl)phenyl]pyrrole-2-carboxylate
CID 168546967
methyl 3-amino-4-cyano-1-[3-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
CID 168546775
methyl 3-amino-4-cyano-1-[3-(diethylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168546892
methyl 3-amino-4-cyano-1-[3-(6-methoxy-2-pyridinyl)phenyl]pyrrole-2-carboxylate
CID 168547232
methyl 3-amino-4-cyano-1-[3-(3-trimethoxysilylpropoxy)phenyl]pyrrole-2-carboxylate
CID 168549536
methyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate
CID 168550299
methyl 3-amino-4-cyano-1-[3-(pentanoylamino)phenyl]pyrrole-2-carboxylate
CID 168548620
methyl 3-amino-4-cyano-1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547668
methyl 3-amino-1-(2H-benzotriazol-5-yl)-4-cyanopyrrole-2-carboxylate
CID 168546431
methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
CID 168546420

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[3-(2-pyridin-4-ylethyl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[3-(2-pyridin-4-ylethyl)phenyl]pyrrole-2-carboxylate (CID 168548193) is methyl 3-amino-4-cyano-1-[3-(2-pyridin-4-ylethyl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[3-(2-pyridin-4-ylethyl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[3-(2-pyridin-4-ylethyl)phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cccc(CCc2ccncc2)c1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[3-(2-pyridin-4-ylethyl)phenyl]pyrrole-2-carboxylate?
The InChIKey is LTYAUDSPUMOFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-26-20(25)19-18(22)16(12-21)13-24(19)17-4-2-3-15(11-17)6-5-14-7-9-23-10-8-14/h2-4,7-11,13H,5-6,22H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-[3-(2-pyridin-4-ylethyl)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[3-(2-pyridin-4-ylethyl)phenyl]pyrrole-2-carboxylate has a molecular weight of 346.39 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[3-(2-pyridin-4-ylethyl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168548193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).