3-[[4-[(3,3-dimethylcyclobutyl)-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]methyl]benzoyl]amino]propanoic acid

C26H28F3N5O3 — CID 59052884

About 3-[[4-[(3,3-dimethylcyclobutyl)-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]methyl]benzoyl]amino]propanoic acid

3-[[4-[(3,3-dimethylcyclobutyl)-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 59052884) has the molecular formula C26H28F3N5O3 and a molecular weight of 515.54 g/mol. Its IUPAC name is 3-[[4-[(3,3-dimethylcyclobutyl)-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(3,3-dimethylcyclobutyl)-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 59052884
• Molecular Formula: C26H28F3N5O3
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.21
• IUPAC Name: 3-[[4-[(3,3-dimethylcyclobutyl)-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]methyl]benzoyl]amino]propanoic acid
• SMILES: CC1(C)CC(C(Nc2ccc(-n3cc(C(F)(F)F)cn3)nc2)c2ccc(C(=O)NCCC(=O)O)cc2)C1
• InChI: InChI=1S/C26H28F3N5O3/c1-25(2)11-18(12-25)23(16-3-5-17(6-4-16)24(37)30-10-9-22(35)36)33-20-7-8-21(31-14-20)34-15-19(13-32-34)26(27,28)29/h3-8,13-15,18,23,33H,9-12H2,1-2H3,(H,30,37)(H,35,36)
• InChIKey: FNEBFXHBMCLZJO-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 109.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3,3-dimethylcyclobutyl)-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]methyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[(3,3-dimethylcyclobutyl)-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]methyl]benzoyl]amino]propanoic acid (CID 59052884) is 3-[[4-[(3,3-dimethylcyclobutyl)-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]methyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[(3,3-dimethylcyclobutyl)-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[(3,3-dimethylcyclobutyl)-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]methyl]benzoyl]amino]propanoic acid is CC1(C)CC(C(Nc2ccc(-n3cc(C(F)(F)F)cn3)nc2)c2ccc(C(=O)NCCC(=O)O)cc2)C1.

What is the InChIKey of 3-[[4-[(3,3-dimethylcyclobutyl)-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]methyl]benzoyl]amino]propanoic acid?

The InChIKey is FNEBFXHBMCLZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O3/c1-25(2)11-18(12-25)23(16-3-5-17(6-4-16)24(37)30-10-9-22(35)36)33-20-7-8-21(31-14-20)34-15-19(13-32-34)26(27,28)29/h3-8,13-15,18,23,33H,9-12H2,1-2H3,(H,30,37)(H,35,36).

What are the key properties of 3-[[4-[(3,3-dimethylcyclobutyl)-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]methyl]benzoyl]amino]propanoic acid?

3-[[4-[(3,3-dimethylcyclobutyl)-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 515.54 g/mol, XLogP of 5.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(3,3-dimethylcyclobutyl)-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59052884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).