methyl 2-(ethylcarbamoylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate

C23H20N4O3 — CID 68756538

IUPACmethyl 2-(ethylcarbamoylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate
SMILESCCNC(=O)Nc1cc(C(=O)OC)cc(-c2ccc(C#Cc3cccnc3)cc2)n1
InChIInChI=1S/C23H20N4O3/c1-3-25-23(29)27-21-14-19(22(28)30-2)13-20(26-21)18-10-8-16(9-11-18)6-7-17-5-4-12-24-15-17/h4-5,8-15H,3H2,1-2H3,(H2,25,26,27,29)
InChIKeyCHNCAMJSNSNCDO-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.47
Rot. Bonds4

About methyl 2-(ethylcarbamoylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate

methyl 2-(ethylcarbamoylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate (PubChem CID 68756538) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is methyl 2-(ethylcarbamoylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(ethylcarbamoylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate
PubChem CID68756538
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Namemethyl 2-(ethylcarbamoylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate
SMILESCCNC(=O)Nc1cc(C(=O)OC)cc(-c2ccc(C#Cc3cccnc3)cc2)n1
InChIInChI=1S/C23H20N4O3/c1-3-25-23(29)27-21-14-19(22(28)30-2)13-20(26-21)18-10-8-16(9-11-18)6-7-17-5-4-12-24-15-17/h4-5,8-15H,3H2,1-2H3,(H2,25,26,27,29)
InChIKeyCHNCAMJSNSNCDO-UHFFFAOYSA-N
XLogP3.47
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 2-(ethylcarbamoylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(4-hydroxybenzoyl)amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate
CID 68755887
methyl 2-(methanesulfonamido)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate
CID 68759808
methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-(pyridin-3-ylsulfonylamino)pyridine-4-carboxylate
CID 68756203
N-hydroxy-2-(2-methylpropanoylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide
CID 91500550
methyl 4-(2-pyridin-3-ylethynyl)benzoate
CID 15898469
methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridine-4-carboxylate
CID 68757085
methyl 2-(2-methoxyethoxycarbonylamino)-6-(4-pyridin-3-ylphenyl)pyridine-4-carboxylate
CID 70853198
N-hydroxy-2-(2-methoxyethylcarbamoylamino)-6-(4-pyridin-3-ylphenyl)pyridine-4-carboxamide
CID 89034356
1-ethyl-3-(5-pyridin-3-yl-2-pyridinyl)urea
CID 72712074
N-hydroxy-2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide
CID 89034642
2-acetamido-3-hydroxy-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide
CID 91090222
2-[(4-methoxyphenyl)methylamino]-3-methyl-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylic acid
CID 68760339

Frequently Asked Questions

What is the IUPAC name of methyl 2-(ethylcarbamoylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-(ethylcarbamoylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate (CID 68756538) is methyl 2-(ethylcarbamoylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(ethylcarbamoylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-(ethylcarbamoylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate is CCNC(=O)Nc1cc(C(=O)OC)cc(-c2ccc(C#Cc3cccnc3)cc2)n1.
What is the InChIKey of methyl 2-(ethylcarbamoylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate?
The InChIKey is CHNCAMJSNSNCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-3-25-23(29)27-21-14-19(22(28)30-2)13-20(26-21)18-10-8-16(9-11-18)6-7-17-5-4-12-24-15-17/h4-5,8-15H,3H2,1-2H3,(H2,25,26,27,29).
What are the key properties of methyl 2-(ethylcarbamoylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate?
methyl 2-(ethylcarbamoylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate has a molecular weight of 400.44 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(ethylcarbamoylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate is sourced from PubChem (CID 68756538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).