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

C20H17N5O3 — CID 168548043

IUPACmethyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccccc1C(=O)NCc1ccccn1
InChIInChI=1S/C20H17N5O3/c1-28-20(27)18-17(22)13(10-21)12-25(18)16-8-3-2-7-15(16)19(26)24-11-14-6-4-5-9-23-14/h2-9,12H,11,22H2,1H3,(H,24,26)
InChIKeyMSWYBLXSHLSARI-UHFFFAOYSA-N
MW375.39 g/mol
LogP2.04
Rot. Bonds5

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

methyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate (PubChem CID 168548043) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate
PubChem CID168548043
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC Namemethyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccccc1C(=O)NCc1ccccn1
InChIInChI=1S/C20H17N5O3/c1-28-20(27)18-17(22)13(10-21)12-25(18)16-8-3-2-7-15(16)19(26)24-11-14-6-4-5-9-23-14/h2-9,12H,11,22H2,1H3,(H,24,26)
InChIKeyMSWYBLXSHLSARI-UHFFFAOYSA-N
XLogP2.04
TPSA123.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-4-cyano-1-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168546500
methyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethoxy)phenyl]pyrrole-2-carboxylate
CID 168547239
methyl 3-amino-4-cyano-1-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]pyrrole-2-carboxylate
CID 168549534
methyl 3-amino-4-cyano-1-(2-phenylmethoxycarbonylphenyl)pyrrole-2-carboxylate
CID 168549249
methyl 3-amino-4-cyano-1-[2-(morpholin-4-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168547948
methyl 3-amino-4-cyano-1-[2-[(4-methylphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168546398
methyl 3-amino-4-cyano-1-[2-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168549366
methyl 3-amino-4-cyano-1-[2-(hydroxymethyl)phenyl]pyrrole-2-carboxylate
CID 168550467
methyl 3-amino-4-cyano-1-[2-[2-(methylamino)-2-oxoethyl]phenyl]pyrrole-2-carboxylate
CID 168548008
methyl 3-amino-1-[2-[(3-chloro-4-methylphenyl)carbamoyl]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168548560
methyl 3-amino-4-cyano-1-[2-(morpholine-4-carbonyl)phenyl]pyrrole-2-carboxylate
CID 168546198
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-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate (CID 168548043) is methyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccccc1C(=O)NCc1ccccn1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate?
The InChIKey is MSWYBLXSHLSARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3/c1-28-20(27)18-17(22)13(10-21)12-25(18)16-8-3-2-7-15(16)19(26)24-11-14-6-4-5-9-23-14/h2-9,12H,11,22H2,1H3,(H,24,26).
What are the key properties of methyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate has a molecular weight of 375.39 g/mol, XLogP of 2.04, 5 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-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168548043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).