ethyl (E)-3-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate

C34H29FN4O3 — CID 155318502

About ethyl (E)-3-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate

ethyl (E)-3-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate (PubChem CID 155318502) has the molecular formula C34H29FN4O3 and a molecular weight of 560.63 g/mol. Its IUPAC name is ethyl (E)-3-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate
• PubChem CID: 155318502
• Molecular Formula: C34H29FN4O3
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.22
• IUPAC Name: ethyl (E)-3-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1ccc(-c2cc3nc(C(=O)N4CCc5ccccc5[C@H]4C)cc(-c4ccccc4)n3n2)c(F)c1
• InChI: InChI=1S/C34H29FN4O3/c1-3-42-33(40)16-14-23-13-15-27(28(35)19-23)29-21-32-36-30(20-31(39(32)37-29)25-10-5-4-6-11-25)34(41)38-18-17-24-9-7-8-12-26(24)22(38)2/h4-16,19-22H,3,17-18H2,1-2H3/b16-14+/t22-/m1/s1
• InChIKey: MLPLJSWERLBPCU-KJLVKZSNSA-N
• XLogP: 6.54
• TPSA: 76.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	6.54
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-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate (CID 155318502) is ethyl (E)-3-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(-c2cc3nc(C(=O)N4CCc5ccccc5[C@H]4C)cc(-c4ccccc4)n3n2)c(F)c1.

What is the InChIKey of ethyl (E)-3-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate?

The InChIKey is MLPLJSWERLBPCU-KJLVKZSNSA-N. The full InChI is InChI=1S/C34H29FN4O3/c1-3-42-33(40)16-14-23-13-15-27(28(35)19-23)29-21-32-36-30(20-31(39(32)37-29)25-10-5-4-6-11-25)34(41)38-18-17-24-9-7-8-12-26(24)22(38)2/h4-16,19-22H,3,17-18H2,1-2H3/b16-14+/t22-/m1/s1.

What are the key properties of ethyl (E)-3-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate?

ethyl (E)-3-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate has a molecular weight of 560.63 g/mol, XLogP of 6.54, 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-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 155318502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).