3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid

C29H34F3N5O4 — CID 66778176

About 3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid

3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid (PubChem CID 66778176) has the molecular formula C29H34F3N5O4 and a molecular weight of 573.62 g/mol. Its IUPAC name is 3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
• PubChem CID: 66778176
• Molecular Formula: C29H34F3N5O4
• Molecular Weight: 573.62 g/mol
• Exact Mass: 573.26
• IUPAC Name: 3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
• SMILES: COCc1nn(-c2ccc(C(F)(F)F)cn2)cc1C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1
• InChI: InChI=1S/C29H34F3N5O4/c1-36(15-14-26(38)39)28(40)20-8-11-22(12-9-20)34-27(19-6-4-3-5-7-19)23-17-37(35-24(23)18-41-2)25-13-10-21(16-33-25)29(30,31)32/h8-13,16-17,19,27,34H,3-7,14-15,18H2,1-2H3,(H,38,39)
• InChIKey: BXSSNENQXYOZIS-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.62
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?

The IUPAC name of 3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid (CID 66778176) is 3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid.

What is the SMILES notation for 3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?

The canonical SMILES for 3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid is COCc1nn(-c2ccc(C(F)(F)F)cn2)cc1C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1.

What is the InChIKey of 3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?

The InChIKey is BXSSNENQXYOZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O4/c1-36(15-14-26(38)39)28(40)20-8-11-22(12-9-20)34-27(19-6-4-3-5-7-19)23-17-37(35-24(23)18-41-2)25-13-10-21(16-33-25)29(30,31)32/h8-13,16-17,19,27,34H,3-7,14-15,18H2,1-2H3,(H,38,39).

What are the key properties of 3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?

3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid has a molecular weight of 573.62 g/mol, XLogP of 5.71, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 66778176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).