methyl 3-amino-4-cyano-1-[2-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]pyrrole-2-carboxylate

C20H17N5O3 — CID 168549366

IUPACmethyl 3-amino-4-cyano-1-[2-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccccc1C(=O)Nc1cccc(C)n1
InChIInChI=1S/C20H17N5O3/c1-12-6-5-9-16(23-12)24-19(26)14-7-3-4-8-15(14)25-11-13(10-21)17(22)18(25)20(27)28-2/h3-9,11H,22H2,1-2H3,(H,23,24,26)
InChIKeyBJKSMJWWYMQEMM-UHFFFAOYSA-N
MW375.39 g/mol
LogP2.67
Rot. Bonds4

About methyl 3-amino-4-cyano-1-[2-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[2-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]pyrrole-2-carboxylate (PubChem CID 168549366) 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-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[2-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]pyrrole-2-carboxylate
PubChem CID168549366
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC Namemethyl 3-amino-4-cyano-1-[2-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccccc1C(=O)Nc1cccc(C)n1
InChIInChI=1S/C20H17N5O3/c1-12-6-5-9-16(23-12)24-19(26)14-7-3-4-8-15(14)25-11-13(10-21)17(22)18(25)20(27)28-2/h3-9,11H,22H2,1-2H3,(H,23,24,26)
InChIKeyBJKSMJWWYMQEMM-UHFFFAOYSA-N
XLogP2.67
TPSA123.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-4-cyano-1-[2-[(2,6-dimethylphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168546710
methyl 3-amino-4-cyano-1-[2-[(4-methylphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168546398
methyl 3-amino-4-cyano-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168546714
methyl 3-amino-4-cyano-1-[2-[(2,6-dichlorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168547944
methyl 3-amino-1-[2-[(3-chloro-4-methylphenyl)carbamoyl]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168548560
methyl 3-amino-4-cyano-1-[2-[(2-morpholin-4-ylphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168547141
methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086
methyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168548043
methyl 3-amino-4-cyano-1-(2-phenylmethoxycarbonylphenyl)pyrrole-2-carboxylate
CID 168549249
methyl 3-amino-4-cyano-1-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168546500
methyl 3-amino-4-cyano-1-[2-(morpholin-4-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168547948
methyl 3-amino-4-cyano-1-[2-(hydroxymethyl)phenyl]pyrrole-2-carboxylate
CID 168550467

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[2-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[2-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]pyrrole-2-carboxylate (CID 168549366) is methyl 3-amino-4-cyano-1-[2-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[2-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[2-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccccc1C(=O)Nc1cccc(C)n1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[2-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]pyrrole-2-carboxylate?
The InChIKey is BJKSMJWWYMQEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3/c1-12-6-5-9-16(23-12)24-19(26)14-7-3-4-8-15(14)25-11-13(10-21)17(22)18(25)20(27)28-2/h3-9,11H,22H2,1-2H3,(H,23,24,26).
What are the key properties of methyl 3-amino-4-cyano-1-[2-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[2-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]pyrrole-2-carboxylate has a molecular weight of 375.39 g/mol, XLogP of 2.67, 4 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-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168549366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).