5-methyl-2-[[5-methyl-6-[3-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]amino]benzoic acid

C25H25N3O3 — CID 56968695

IUPAC5-methyl-2-[[5-methyl-6-[3-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]amino]benzoic acid
SMILESCc1ccc(Nc2cnc(-c3cccc(C(=O)N4CCCC4)c3)c(C)c2)c(C(=O)O)c1
InChIInChI=1S/C25H25N3O3/c1-16-8-9-22(21(12-16)25(30)31)27-20-13-17(2)23(26-15-20)18-6-5-7-19(14-18)24(29)28-10-3-4-11-28/h5-9,12-15,27H,3-4,10-11H2,1-2H3,(H,30,31)
InChIKeyJNQCBLVXVNORGB-UHFFFAOYSA-N
MW415.49 g/mol
LogP5.04
Rot. Bonds5

About 5-methyl-2-[[5-methyl-6-[3-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]amino]benzoic acid

5-methyl-2-[[5-methyl-6-[3-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]amino]benzoic acid (PubChem CID 56968695) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 5-methyl-2-[[5-methyl-6-[3-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]amino]benzoic acid.

Molecular Properties

Compound Name5-methyl-2-[[5-methyl-6-[3-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]amino]benzoic acid
PubChem CID56968695
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name5-methyl-2-[[5-methyl-6-[3-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]amino]benzoic acid
SMILESCc1ccc(Nc2cnc(-c3cccc(C(=O)N4CCCC4)c3)c(C)c2)c(C(=O)O)c1
InChIInChI=1S/C25H25N3O3/c1-16-8-9-22(21(12-16)25(30)31)27-20-13-17(2)23(26-15-20)18-6-5-7-19(14-18)24(29)28-10-3-4-11-28/h5-9,12-15,27H,3-4,10-11H2,1-2H3,(H,30,31)
InChIKeyJNQCBLVXVNORGB-UHFFFAOYSA-N
XLogP5.04
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[5-methyl-6-[3-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]amino]benzoic acid?
The IUPAC name of 5-methyl-2-[[5-methyl-6-[3-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]amino]benzoic acid (CID 56968695) is 5-methyl-2-[[5-methyl-6-[3-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]amino]benzoic acid.
What is the SMILES notation for 5-methyl-2-[[5-methyl-6-[3-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]amino]benzoic acid?
The canonical SMILES for 5-methyl-2-[[5-methyl-6-[3-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]amino]benzoic acid is Cc1ccc(Nc2cnc(-c3cccc(C(=O)N4CCCC4)c3)c(C)c2)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-[[5-methyl-6-[3-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]amino]benzoic acid?
The InChIKey is JNQCBLVXVNORGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-16-8-9-22(21(12-16)25(30)31)27-20-13-17(2)23(26-15-20)18-6-5-7-19(14-18)24(29)28-10-3-4-11-28/h5-9,12-15,27H,3-4,10-11H2,1-2H3,(H,30,31).
What are the key properties of 5-methyl-2-[[5-methyl-6-[3-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]amino]benzoic acid?
5-methyl-2-[[5-methyl-6-[3-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]amino]benzoic acid has a molecular weight of 415.49 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[5-methyl-6-[3-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]amino]benzoic acid is sourced from PubChem (CID 56968695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).