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

C20H17N5O3 — CID 168546500

IUPACmethyl 3-amino-4-cyano-1-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccccc1C(=O)NCc1cccnc1
InChIInChI=1S/C20H17N5O3/c1-28-20(27)18-17(22)14(9-21)12-25(18)16-7-3-2-6-15(16)19(26)24-11-13-5-4-8-23-10-13/h2-8,10,12H,11,22H2,1H3,(H,24,26)
InChIKeyDWAQACJGAUVUQX-UHFFFAOYSA-N
MW375.39 g/mol
LogP2.04
Rot. Bonds5

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

methyl 3-amino-4-cyano-1-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate (PubChem CID 168546500) 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-3-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate
PubChem CID168546500
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC Namemethyl 3-amino-4-cyano-1-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccccc1C(=O)NCc1cccnc1
InChIInChI=1S/C20H17N5O3/c1-28-20(27)18-17(22)14(9-21)12-25(18)16-7-3-2-6-15(16)19(26)24-11-13-5-4-8-23-10-13/h2-8,10,12H,11,22H2,1H3,(H,24,26)
InChIKeyDWAQACJGAUVUQX-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-[(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-[(2,6-dichlorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168547944
methyl 3-amino-4-cyano-1-[2-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168549366
2-(2-cyanophenyl)sulfanyl-N-(pyridin-3-ylmethyl)benzamide
CID 31807328
methyl 3-amino-1-(2H-benzotriazol-4-yl)-4-cyanopyrrole-2-carboxylate
CID 168546707
methyl 3-amino-4-cyano-1-[3-(2-pyridin-4-ylethyl)phenyl]pyrrole-2-carboxylate
CID 168548193
methyl 3-amino-4-cyano-1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2-carboxylate
CID 168550163
2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)naphthalene-1-sulfonic acid
CID 168550157
1-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]pyrazole-3-carboxylic acid
CID 168549355
methyl 3-amino-1-benzyl-4-cyanopyrrole-2-carboxylate
CID 23033066

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate (CID 168546500) is methyl 3-amino-4-cyano-1-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccccc1C(=O)NCc1cccnc1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate?
The InChIKey is DWAQACJGAUVUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3/c1-28-20(27)18-17(22)14(9-21)12-25(18)16-7-3-2-6-15(16)19(26)24-11-13-5-4-8-23-10-13/h2-8,10,12H,11,22H2,1H3,(H,24,26).
What are the key properties of methyl 3-amino-4-cyano-1-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[2-(pyridin-3-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-3-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168546500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).