3-[[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]-2-methyladamantane-1-carboxylic acid

C30H33F2N3O4 — CID 130234419

About 3-[[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]-2-methyladamantane-1-carboxylic acid

3-[[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]-2-methyladamantane-1-carboxylic acid (PubChem CID 130234419) has the molecular formula C30H33F2N3O4 and a molecular weight of 537.61 g/mol. Its IUPAC name is 3-[[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]-2-methyladamantane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]-2-methyladamantane-1-carboxylic acid
• PubChem CID: 130234419
• Molecular Formula: C30H33F2N3O4
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.24
• IUPAC Name: 3-[[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]-2-methyladamantane-1-carboxylic acid
• SMILES: Cc1cc(OCc2c(F)cccc2F)n2nc(C)c(C(=O)NCC34CC5CC(C3)CC(C(=O)O)(C5)C4C)c2c1
• InChI: InChI=1S/C30H33F2N3O4/c1-16-7-24-26(17(2)34-35(24)25(8-16)39-14-21-22(31)5-4-6-23(21)32)27(36)33-15-29-10-19-9-20(11-29)13-30(12-19,18(29)3)28(37)38/h4-8,18-20H,9-15H2,1-3H3,(H,33,36)(H,37,38)
• InChIKey: IUPKMEWHOPEOKF-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 92.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]-2-methyladamantane-1-carboxylic acid?

The IUPAC name of 3-[[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]-2-methyladamantane-1-carboxylic acid (CID 130234419) is 3-[[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]-2-methyladamantane-1-carboxylic acid.

What is the SMILES notation for 3-[[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]-2-methyladamantane-1-carboxylic acid?

The canonical SMILES for 3-[[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]-2-methyladamantane-1-carboxylic acid is Cc1cc(OCc2c(F)cccc2F)n2nc(C)c(C(=O)NCC34CC5CC(C3)CC(C(=O)O)(C5)C4C)c2c1.

What is the InChIKey of 3-[[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]-2-methyladamantane-1-carboxylic acid?

The InChIKey is IUPKMEWHOPEOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N3O4/c1-16-7-24-26(17(2)34-35(24)25(8-16)39-14-21-22(31)5-4-6-23(21)32)27(36)33-15-29-10-19-9-20(11-29)13-30(12-19,18(29)3)28(37)38/h4-8,18-20H,9-15H2,1-3H3,(H,33,36)(H,37,38).

What are the key properties of 3-[[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]-2-methyladamantane-1-carboxylic acid?

3-[[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]-2-methyladamantane-1-carboxylic acid has a molecular weight of 537.61 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]-2-methyladamantane-1-carboxylic acid is sourced from PubChem (CID 130234419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).