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

C29H33FN4O3 — CID 134430858

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

ethyl (1S)-2-[3-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]cyclopropane-1-carboxylate (PubChem CID 134430858) has the molecular formula C29H33FN4O3 and a molecular weight of 504.61 g/mol. Its IUPAC name is ethyl (1S)-2-[3-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S)-2-[3-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]cyclopropane-1-carboxylate
• PubChem CID: 134430858
• Molecular Formula: C29H33FN4O3
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.25
• IUPAC Name: ethyl (1S)-2-[3-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)[C@H]1CC1c1cccc(-c2cc3nc(C(=O)N4CCCCC[C@H]4C)cc(C4CC4)n3n2)c1F
• InChI: InChI=1S/C29H33FN4O3/c1-3-37-29(36)22-14-21(22)19-9-7-10-20(27(19)30)23-16-26-31-24(15-25(18-11-12-18)34(26)32-23)28(35)33-13-6-4-5-8-17(33)2/h7,9-10,15-18,21-22H,3-6,8,11-14H2,1-2H3/t17-,21?,22+/m1/s1
• InChIKey: AAFOGHNOZOUYKR-UCLFCPHBSA-N
• XLogP: 5.48
• TPSA: 76.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (1S)-2-[3-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]cyclopropane-1-carboxylate (CID 134430858) is ethyl (1S)-2-[3-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]cyclopropane-1-carboxylate.

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

The canonical SMILES for ethyl (1S)-2-[3-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1CC1c1cccc(-c2cc3nc(C(=O)N4CCCCC[C@H]4C)cc(C4CC4)n3n2)c1F.

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

The InChIKey is AAFOGHNOZOUYKR-UCLFCPHBSA-N. The full InChI is InChI=1S/C29H33FN4O3/c1-3-37-29(36)22-14-21(22)19-9-7-10-20(27(19)30)23-16-26-31-24(15-25(18-11-12-18)34(26)32-23)28(35)33-13-6-4-5-8-17(33)2/h7,9-10,15-18,21-22H,3-6,8,11-14H2,1-2H3/t17-,21?,22+/m1/s1.

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

ethyl (1S)-2-[3-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]cyclopropane-1-carboxylate has a molecular weight of 504.61 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S)-2-[3-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 134430858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).