2-methyl-2-[2-methyl-4-[[[1-methyl-3-(4-piperidin-1-ylphenyl)pyrazole-5-carbonyl]amino]methyl]phenoxy]pentanoic acid

C30H38N4O4 — CID 69147522

IUPAC2-methyl-2-[2-methyl-4-[[[1-methyl-3-(4-piperidin-1-ylphenyl)pyrazole-5-carbonyl]amino]methyl]phenoxy]pentanoic acid
SMILESCCCC(C)(Oc1ccc(CNC(=O)c2cc(-c3ccc(N4CCCCC4)cc3)nn2C)cc1C)C(=O)O
InChIInChI=1S/C30H38N4O4/c1-5-15-30(3,29(36)37)38-27-14-9-22(18-21(27)2)20-31-28(35)26-19-25(32-33(26)4)23-10-12-24(13-11-23)34-16-7-6-8-17-34/h9-14,18-19H,5-8,15-17,20H2,1-4H3,(H,31,35)(H,36,37)
InChIKeyVRXVUDAWKGLXET-UHFFFAOYSA-N
MW518.66 g/mol
LogP5.34
Rot. Bonds10

About 2-methyl-2-[2-methyl-4-[[[1-methyl-3-(4-piperidin-1-ylphenyl)pyrazole-5-carbonyl]amino]methyl]phenoxy]pentanoic acid

2-methyl-2-[2-methyl-4-[[[1-methyl-3-(4-piperidin-1-ylphenyl)pyrazole-5-carbonyl]amino]methyl]phenoxy]pentanoic acid (PubChem CID 69147522) has the molecular formula C30H38N4O4 and a molecular weight of 518.66 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[[[1-methyl-3-(4-piperidin-1-ylphenyl)pyrazole-5-carbonyl]amino]methyl]phenoxy]pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-4-[[[1-methyl-3-(4-piperidin-1-ylphenyl)pyrazole-5-carbonyl]amino]methyl]phenoxy]pentanoic acid
PubChem CID69147522
Molecular FormulaC30H38N4O4
Molecular Weight518.66 g/mol
Exact Mass518.29
IUPAC Name2-methyl-2-[2-methyl-4-[[[1-methyl-3-(4-piperidin-1-ylphenyl)pyrazole-5-carbonyl]amino]methyl]phenoxy]pentanoic acid
SMILESCCCC(C)(Oc1ccc(CNC(=O)c2cc(-c3ccc(N4CCCCC4)cc3)nn2C)cc1C)C(=O)O
InChIInChI=1S/C30H38N4O4/c1-5-15-30(3,29(36)37)38-27-14-9-22(18-21(27)2)20-31-28(35)26-19-25(32-33(26)4)23-10-12-24(13-11-23)34-16-7-6-8-17-34/h9-14,18-19H,5-8,15-17,20H2,1-4H3,(H,31,35)(H,36,37)
InChIKeyVRXVUDAWKGLXET-UHFFFAOYSA-N
XLogP5.34
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-methyl-2-[2-methyl-4-[[[1-methyl-3-(4-piperidin-1-ylphenyl)pyrazole-5-carbonyl]amino]methyl]phenoxy]pentanoic acid with MolForge

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Related Compounds

2-methyl-2-[2-methyl-4-[[[1-methyl-3-(4-phenylphenyl)pyrazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 11317685
2-methyl-2-[2-methyl-4-[[[1-methyl-4-(4-phenylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]pentanoic acid
CID 69148963
ethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(3-piperidin-1-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoate
CID 69147832
2-[4-[[[2-[3-(4-tert-butylphenyl)-1-methylpyrazol-5-yl]acetyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 67541794
4-ethoxy-3-methyl-N-[(4-piperidin-1-ylphenyl)methyl]benzamide
CID 100576325
3-(4-tert-butylphenyl)-1-methyl-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide
CID 46105482
1-methyl-3-phenyl-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]pyrazole-5-carboxamide
CID 122318478
2-[4-[[[5-(4-tert-butylphenyl)-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 11784860
4-bromo-2-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 55851395
3-(3,4-dimethylphenyl)-1-methyl-N-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxamide
CID 812224
1-methyl-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-3-phenylpyrazole-5-carboxamide
CID 122293843
N-[(3-methoxy-4-methylphenyl)methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 56818575

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-4-[[[1-methyl-3-(4-piperidin-1-ylphenyl)pyrazole-5-carbonyl]amino]methyl]phenoxy]pentanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-4-[[[1-methyl-3-(4-piperidin-1-ylphenyl)pyrazole-5-carbonyl]amino]methyl]phenoxy]pentanoic acid (CID 69147522) is 2-methyl-2-[2-methyl-4-[[[1-methyl-3-(4-piperidin-1-ylphenyl)pyrazole-5-carbonyl]amino]methyl]phenoxy]pentanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-4-[[[1-methyl-3-(4-piperidin-1-ylphenyl)pyrazole-5-carbonyl]amino]methyl]phenoxy]pentanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-4-[[[1-methyl-3-(4-piperidin-1-ylphenyl)pyrazole-5-carbonyl]amino]methyl]phenoxy]pentanoic acid is CCCC(C)(Oc1ccc(CNC(=O)c2cc(-c3ccc(N4CCCCC4)cc3)nn2C)cc1C)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-methyl-4-[[[1-methyl-3-(4-piperidin-1-ylphenyl)pyrazole-5-carbonyl]amino]methyl]phenoxy]pentanoic acid?
The InChIKey is VRXVUDAWKGLXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O4/c1-5-15-30(3,29(36)37)38-27-14-9-22(18-21(27)2)20-31-28(35)26-19-25(32-33(26)4)23-10-12-24(13-11-23)34-16-7-6-8-17-34/h9-14,18-19H,5-8,15-17,20H2,1-4H3,(H,31,35)(H,36,37).
What are the key properties of 2-methyl-2-[2-methyl-4-[[[1-methyl-3-(4-piperidin-1-ylphenyl)pyrazole-5-carbonyl]amino]methyl]phenoxy]pentanoic acid?
2-methyl-2-[2-methyl-4-[[[1-methyl-3-(4-piperidin-1-ylphenyl)pyrazole-5-carbonyl]amino]methyl]phenoxy]pentanoic acid has a molecular weight of 518.66 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-methyl-4-[[[1-methyl-3-(4-piperidin-1-ylphenyl)pyrazole-5-carbonyl]amino]methyl]phenoxy]pentanoic acid is sourced from PubChem (CID 69147522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).