ethyl (1S)-2-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-2,3,3-trimethylcyclopropane-1-carboxylate

C31H39FN4O3 — CID 166805195

About ethyl (1S)-2-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-2,3,3-trimethylcyclopropane-1-carboxylate

ethyl (1S)-2-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-2,3,3-trimethylcyclopropane-1-carboxylate (PubChem CID 166805195) has the molecular formula C31H39FN4O3 and a molecular weight of 534.68 g/mol. Its IUPAC name is ethyl (1S)-2-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-2,3,3-trimethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S)-2-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-2,3,3-trimethylcyclopropane-1-carboxylate
• PubChem CID: 166805195
• Molecular Formula: C31H39FN4O3
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.30
• IUPAC Name: ethyl (1S)-2-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-2,3,3-trimethylcyclopropane-1-carboxylate
• SMILES: CCOC(=O)[C@H]1C(C)(C)C1(C)c1ccc(-c2cc3nc(C(=O)N4CCCCC[C@H]4C)cc(CC)n3n2)c(F)c1
• InChI: InChI=1S/C31H39FN4O3/c1-7-21-17-25(28(37)35-15-11-9-10-12-19(35)3)33-26-18-24(34-36(21)26)22-14-13-20(16-23(22)32)31(6)27(30(31,4)5)29(38)39-8-2/h13-14,16-19,27H,7-12,15H2,1-6H3/t19-,27+,31?/m1/s1
• InChIKey: UKNUFEBTUFMUNA-QXKXLVRKSA-N
• XLogP: 5.98
• TPSA: 76.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (1S)-2-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-2,3,3-trimethylcyclopropane-1-carboxylate (CID 166805195) is ethyl (1S)-2-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-2,3,3-trimethylcyclopropane-1-carboxylate.

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

The canonical SMILES for ethyl (1S)-2-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-2,3,3-trimethylcyclopropane-1-carboxylate is CCOC(=O)[C@H]1C(C)(C)C1(C)c1ccc(-c2cc3nc(C(=O)N4CCCCC[C@H]4C)cc(CC)n3n2)c(F)c1.

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

The InChIKey is UKNUFEBTUFMUNA-QXKXLVRKSA-N. The full InChI is InChI=1S/C31H39FN4O3/c1-7-21-17-25(28(37)35-15-11-9-10-12-19(35)3)33-26-18-24(34-36(21)26)22-14-13-20(16-23(22)32)31(6)27(30(31,4)5)29(38)39-8-2/h13-14,16-19,27H,7-12,15H2,1-6H3/t19-,27+,31?/m1/s1.

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

ethyl (1S)-2-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-2,3,3-trimethylcyclopropane-1-carboxylate has a molecular weight of 534.68 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S)-2-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-2,3,3-trimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 166805195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).