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

C27H29FN4O3 — CID 134439265

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

2-[3-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]cyclopropane-1-carboxylic acid (PubChem CID 134439265) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is 2-[3-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 134439265
• Molecular Formula: C27H29FN4O3
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.22
• IUPAC Name: 2-[3-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]cyclopropane-1-carboxylic acid
• SMILES: C[C@@H]1CCCCCN1C(=O)c1cc(C2CC2)n2nc(-c3cccc(C4CC4C(=O)O)c3F)cc2n1
• InChI: InChI=1S/C27H29FN4O3/c1-15-6-3-2-4-11-31(15)26(33)22-13-23(16-9-10-16)32-24(29-22)14-21(30-32)18-8-5-7-17(25(18)28)19-12-20(19)27(34)35/h5,7-8,13-16,19-20H,2-4,6,9-12H2,1H3,(H,34,35)/t15-,19?,20?/m1/s1
• InChIKey: AGFZCJUSHZGLAZ-APMMTJHUSA-N
• XLogP: 5.01
• TPSA: 87.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.55
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]cyclopropane-1-carboxylic acid (CID 134439265) is 2-[3-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 2-[3-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]cyclopropane-1-carboxylic acid is C[C@@H]1CCCCCN1C(=O)c1cc(C2CC2)n2nc(-c3cccc(C4CC4C(=O)O)c3F)cc2n1.

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

The InChIKey is AGFZCJUSHZGLAZ-APMMTJHUSA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-15-6-3-2-4-11-31(15)26(33)22-13-23(16-9-10-16)32-24(29-22)14-21(30-32)18-8-5-7-17(25(18)28)19-12-20(19)27(34)35/h5,7-8,13-16,19-20H,2-4,6,9-12H2,1H3,(H,34,35)/t15-,19?,20?/m1/s1.

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

2-[3-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]cyclopropane-1-carboxylic acid has a molecular weight of 476.55 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 134439265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).