ethyl (E)-3-[3-[7-cyclopropyl-5-[(1R)-1-methyl-1,3,4,5-tetrahydrocyclopenta[c]pyridine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoate

C30H29FN4O3 — CID 166805265

About ethyl (E)-3-[3-[7-cyclopropyl-5-[(1R)-1-methyl-1,3,4,5-tetrahydrocyclopenta[c]pyridine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoate

ethyl (E)-3-[3-[7-cyclopropyl-5-[(1R)-1-methyl-1,3,4,5-tetrahydrocyclopenta[c]pyridine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoate (PubChem CID 166805265) has the molecular formula C30H29FN4O3 and a molecular weight of 512.59 g/mol. Its IUPAC name is ethyl (E)-3-[3-[7-cyclopropyl-5-[(1R)-1-methyl-1,3,4,5-tetrahydrocyclopenta[c]pyridine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[3-[7-cyclopropyl-5-[(1R)-1-methyl-1,3,4,5-tetrahydrocyclopenta[c]pyridine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoate
• PubChem CID: 166805265
• Molecular Formula: C30H29FN4O3
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.22
• IUPAC Name: ethyl (E)-3-[3-[7-cyclopropyl-5-[(1R)-1-methyl-1,3,4,5-tetrahydrocyclopenta[c]pyridine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1cccc(-c2cc3nc(C(=O)N4CCC5=C(C=CC5)[C@H]4C)cc(C4CC4)n3n2)c1F
• InChI: InChI=1S/C30H29FN4O3/c1-3-38-28(36)13-12-21-7-5-9-23(29(21)31)24-17-27-32-25(16-26(20-10-11-20)35(27)33-24)30(37)34-15-14-19-6-4-8-22(19)18(34)2/h4-5,7-9,12-13,16-18,20H,3,6,10-11,14-15H2,1-2H3/b13-12+/t18-/m1/s1
• InChIKey: SFTPBYGBXFMXJK-QFQMRYFISA-N
• XLogP: 5.48
• TPSA: 76.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[7-cyclopropyl-5-[(1R)-1-methyl-1,3,4,5-tetrahydrocyclopenta[c]pyridine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[3-[7-cyclopropyl-5-[(1R)-1-methyl-1,3,4,5-tetrahydrocyclopenta[c]pyridine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoate (CID 166805265) is ethyl (E)-3-[3-[7-cyclopropyl-5-[(1R)-1-methyl-1,3,4,5-tetrahydrocyclopenta[c]pyridine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[3-[7-cyclopropyl-5-[(1R)-1-methyl-1,3,4,5-tetrahydrocyclopenta[c]pyridine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[3-[7-cyclopropyl-5-[(1R)-1-methyl-1,3,4,5-tetrahydrocyclopenta[c]pyridine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoate is CCOC(=O)/C=C/c1cccc(-c2cc3nc(C(=O)N4CCC5=C(C=CC5)[C@H]4C)cc(C4CC4)n3n2)c1F.

What is the InChIKey of ethyl (E)-3-[3-[7-cyclopropyl-5-[(1R)-1-methyl-1,3,4,5-tetrahydrocyclopenta[c]pyridine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoate?

The InChIKey is SFTPBYGBXFMXJK-QFQMRYFISA-N. The full InChI is InChI=1S/C30H29FN4O3/c1-3-38-28(36)13-12-21-7-5-9-23(29(21)31)24-17-27-32-25(16-26(20-10-11-20)35(27)33-24)30(37)34-15-14-19-6-4-8-22(19)18(34)2/h4-5,7-9,12-13,16-18,20H,3,6,10-11,14-15H2,1-2H3/b13-12+/t18-/m1/s1.

What are the key properties of ethyl (E)-3-[3-[7-cyclopropyl-5-[(1R)-1-methyl-1,3,4,5-tetrahydrocyclopenta[c]pyridine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoate?

ethyl (E)-3-[3-[7-cyclopropyl-5-[(1R)-1-methyl-1,3,4,5-tetrahydrocyclopenta[c]pyridine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoate has a molecular weight of 512.59 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 (E)-3-[3-[7-cyclopropyl-5-[(1R)-1-methyl-1,3,4,5-tetrahydrocyclopenta[c]pyridine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 166805265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).