4-[[4-methyl-1-[(4-methyl-6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbonyl]amino]benzoic acid

C25H28N4O3 — CID 142463655

IUPAC4-[[4-methyl-1-[(4-methyl-6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
SMILESCc1cc(Cn2cc(C)cc2C(=O)Nc2ccc(C(=O)O)cc2)nc(N2CCCCC2)c1
InChIInChI=1S/C25H28N4O3/c1-17-12-21(26-23(14-17)28-10-4-3-5-11-28)16-29-15-18(2)13-22(29)24(30)27-20-8-6-19(7-9-20)25(31)32/h6-9,12-15H,3-5,10-11,16H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyCKVMORMJVBDAID-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.49
Rot. Bonds6

About 4-[[4-methyl-1-[(4-methyl-6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbonyl]amino]benzoic acid

4-[[4-methyl-1-[(4-methyl-6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbonyl]amino]benzoic acid (PubChem CID 142463655) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-[[4-methyl-1-[(4-methyl-6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-methyl-1-[(4-methyl-6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
PubChem CID142463655
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name4-[[4-methyl-1-[(4-methyl-6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
SMILESCc1cc(Cn2cc(C)cc2C(=O)Nc2ccc(C(=O)O)cc2)nc(N2CCCCC2)c1
InChIInChI=1S/C25H28N4O3/c1-17-12-21(26-23(14-17)28-10-4-3-5-11-28)16-29-15-18(2)13-22(29)24(30)27-20-8-6-19(7-9-20)25(31)32/h6-9,12-15H,3-5,10-11,16H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyCKVMORMJVBDAID-UHFFFAOYSA-N
XLogP4.49
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[4-methyl-1-[(4-methyl-6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbonyl]amino]benzoic acid with MolForge

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Related Compounds

4-methyl-1-[(4-methyl-6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carboxylic acid
CID 142463622
4-[[4-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 142463555
methyl 4-[[4-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate;4-[[4-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 160950755
4-iodoaniline;N-(4-iodophenyl)-4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carboxylic acid
CID 160573494
4-[[4-methyl-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 142463492
2-fluoro-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 146501171
N-(1H-indazol-5-yl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
CID 146501169
methyl 4-[[4-methyl-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate
CID 142463558
6-(azepan-1-yl)-2-methyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 112847676
2-methyl-N-(4-methylphenyl)-6-piperidin-1-ylpyrimidine-4-carboxamide
CID 109363513
4-iodoaniline;N-(4-iodophenyl)-4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxamide;4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxylic acid
CID 158065682
N-(4-acetamidophenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109362830

Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-1-[(4-methyl-6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[4-methyl-1-[(4-methyl-6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbonyl]amino]benzoic acid (CID 142463655) is 4-[[4-methyl-1-[(4-methyl-6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-methyl-1-[(4-methyl-6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-methyl-1-[(4-methyl-6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbonyl]amino]benzoic acid is Cc1cc(Cn2cc(C)cc2C(=O)Nc2ccc(C(=O)O)cc2)nc(N2CCCCC2)c1.
What is the InChIKey of 4-[[4-methyl-1-[(4-methyl-6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The InChIKey is CKVMORMJVBDAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-17-12-21(26-23(14-17)28-10-4-3-5-11-28)16-29-15-18(2)13-22(29)24(30)27-20-8-6-19(7-9-20)25(31)32/h6-9,12-15H,3-5,10-11,16H2,1-2H3,(H,27,30)(H,31,32).
What are the key properties of 4-[[4-methyl-1-[(4-methyl-6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
4-[[4-methyl-1-[(4-methyl-6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbonyl]amino]benzoic acid has a molecular weight of 432.52 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-1-[(4-methyl-6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 142463655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).