4-[[[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoic acid

C29H29F3N4O4 — CID 67528327

About 4-[[[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoic acid

4-[[[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoic acid (PubChem CID 67528327) has the molecular formula C29H29F3N4O4 and a molecular weight of 554.57 g/mol. Its IUPAC name is 4-[[[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoic acid
• PubChem CID: 67528327
• Molecular Formula: C29H29F3N4O4
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.21
• IUPAC Name: 4-[[[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoic acid
• SMILES: Cc1nc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1CNCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C29H29F3N4O4/c1-18(2)23-16-34-36(24-6-4-5-7-26(24)40-29(30,31)32)25(23)17-39-27-13-12-22(19(3)35-27)15-33-14-20-8-10-21(11-9-20)28(37)38/h4-13,16,18,33H,14-15,17H2,1-3H3,(H,37,38)
• InChIKey: FUZHQFQBCKBDSW-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 98.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoic acid?

The IUPAC name of 4-[[[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoic acid (CID 67528327) is 4-[[[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoic acid?

The canonical SMILES for 4-[[[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoic acid is Cc1nc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1CNCc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoic acid?

The InChIKey is FUZHQFQBCKBDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O4/c1-18(2)23-16-34-36(24-6-4-5-7-26(24)40-29(30,31)32)25(23)17-39-27-13-12-22(19(3)35-27)15-33-14-20-8-10-21(11-9-20)28(37)38/h4-13,16,18,33H,14-15,17H2,1-3H3,(H,37,38).

What are the key properties of 4-[[[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoic acid?

4-[[[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoic acid has a molecular weight of 554.57 g/mol, XLogP of 6.16, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 67528327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).