5-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-2-carboxylic acid

C28H28FN5O3 — CID 139400782

About 5-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-2-carboxylic acid

5-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-2-carboxylic acid (PubChem CID 139400782) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is 5-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-2-carboxylic acid
• PubChem CID: 139400782
• Molecular Formula: C28H28FN5O3
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.22
• IUPAC Name: 5-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-2-carboxylic acid
• SMILES: CCc1cc(C(=O)N2CCCCC[C@H]2C)nc2cc(-c3ccc(-c4ccc(C(=O)O)nc4)cc3F)nn12
• InChI: InChI=1S/C28H28FN5O3/c1-3-20-14-25(27(35)33-12-6-4-5-7-17(33)2)31-26-15-24(32-34(20)26)21-10-8-18(13-22(21)29)19-9-11-23(28(36)37)30-16-19/h8-11,13-17H,3-7,12H2,1-2H3,(H,36,37)/t17-/m1/s1
• InChIKey: AGDNOYMDFZQZQE-QGZVFWFLSA-N
• XLogP: 5.26
• TPSA: 100.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-2-carboxylic acid?

The IUPAC name of 5-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-2-carboxylic acid (CID 139400782) is 5-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 5-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-2-carboxylic acid?

The canonical SMILES for 5-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-2-carboxylic acid is CCc1cc(C(=O)N2CCCCC[C@H]2C)nc2cc(-c3ccc(-c4ccc(C(=O)O)nc4)cc3F)nn12.

What is the InChIKey of 5-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-2-carboxylic acid?

The InChIKey is AGDNOYMDFZQZQE-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H28FN5O3/c1-3-20-14-25(27(35)33-12-6-4-5-7-17(33)2)31-26-15-24(32-34(20)26)21-10-8-18(13-22(21)29)19-9-11-23(28(36)37)30-16-19/h8-11,13-17H,3-7,12H2,1-2H3,(H,36,37)/t17-/m1/s1.

What are the key properties of 5-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-2-carboxylic acid?

5-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-2-carboxylic acid has a molecular weight of 501.56 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 139400782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).