6-[4-[7-cyclobutyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid

C30H30FN5O3 — CID 134431093

About 6-[4-[7-cyclobutyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid

6-[4-[7-cyclobutyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid (PubChem CID 134431093) has the molecular formula C30H30FN5O3 and a molecular weight of 527.60 g/mol. Its IUPAC name is 6-[4-[7-cyclobutyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[7-cyclobutyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid
• PubChem CID: 134431093
• Molecular Formula: C30H30FN5O3
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.23
• IUPAC Name: 6-[4-[7-cyclobutyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid
• SMILES: C[C@@H]1CCCCCN1C(=O)c1cc(C2CCC2)n2nc(-c3ccc(-c4ccc(C(=O)O)cn4)cc3F)cc2n1
• InChI: InChI=1S/C30H30FN5O3/c1-18-6-3-2-4-13-35(18)29(37)26-15-27(19-7-5-8-19)36-28(33-26)16-25(34-36)22-11-9-20(14-23(22)31)24-12-10-21(17-32-24)30(38)39/h9-12,14-19H,2-8,13H2,1H3,(H,38,39)/t18-/m1/s1
• InChIKey: YXGOROOWNXIADI-GOSISDBHSA-N
• XLogP: 5.97
• TPSA: 100.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[4-[7-cyclobutyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[4-[7-cyclobutyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid (CID 134431093) is 6-[4-[7-cyclobutyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[4-[7-cyclobutyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[4-[7-cyclobutyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid is C[C@@H]1CCCCCN1C(=O)c1cc(C2CCC2)n2nc(-c3ccc(-c4ccc(C(=O)O)cn4)cc3F)cc2n1.

What is the InChIKey of 6-[4-[7-cyclobutyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid?

The InChIKey is YXGOROOWNXIADI-GOSISDBHSA-N. The full InChI is InChI=1S/C30H30FN5O3/c1-18-6-3-2-4-13-35(18)29(37)26-15-27(19-7-5-8-19)36-28(33-26)16-25(34-36)22-11-9-20(14-23(22)31)24-12-10-21(17-32-24)30(38)39/h9-12,14-19H,2-8,13H2,1H3,(H,38,39)/t18-/m1/s1.

What are the key properties of 6-[4-[7-cyclobutyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid?

6-[4-[7-cyclobutyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid has a molecular weight of 527.60 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[7-cyclobutyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 134431093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).