1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylspiro[5,7-dihydro-1,6-naphthyridine-8,1'-cyclopropane]-3-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

C37H36F2N6O3S — CID 169134324

About 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylspiro[5,7-dihydro-1,6-naphthyridine-8,1'-cyclopropane]-3-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylspiro[5,7-dihydro-1,6-naphthyridine-8,1'-cyclopropane]-3-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 169134324) has the molecular formula C37H36F2N6O3S and a molecular weight of 682.80 g/mol. Its IUPAC name is 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylspiro[5,7-dihydro-1,6-naphthyridine-8,1'-cyclopropane]-3-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylspiro[5,7-dihydro-1,6-naphthyridine-8,1'-cyclopropane]-3-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• PubChem CID: 169134324
• Molecular Formula: C37H36F2N6O3S
• Molecular Weight: 682.80 g/mol
• Exact Mass: 682.25
• IUPAC Name: 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylspiro[5,7-dihydro-1,6-naphthyridine-8,1'-cyclopropane]-3-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCn2nc(-c3nc(-c4cnc5c(c4)CN(C)CC54CC4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C
• InChI: InChI=1S/C37H36F2N6O3S/c1-5-30(46)44-9-10-45-28(21(44)2)17-27(42-45)34-32(31-26(39)15-24(38)16-29(31)48-12-11-47-4)35-25(6-13-49-35)33(41-34)22-14-23-19-43(3)20-37(7-8-37)36(23)40-18-22/h5-6,13-18,21H,1,7-12,19-20H2,2-4H3/t21-/m1/s1
• InChIKey: RFDJPUHSLLPVOR-OAQYLSRUSA-N
• XLogP: 6.76
• TPSA: 85.61 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.80
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylspiro[5,7-dihydro-1,6-naphthyridine-8,1'-cyclopropane]-3-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The IUPAC name of 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylspiro[5,7-dihydro-1,6-naphthyridine-8,1'-cyclopropane]-3-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 169134324) is 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylspiro[5,7-dihydro-1,6-naphthyridine-8,1'-cyclopropane]-3-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylspiro[5,7-dihydro-1,6-naphthyridine-8,1'-cyclopropane]-3-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylspiro[5,7-dihydro-1,6-naphthyridine-8,1'-cyclopropane]-3-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=CC(=O)N1CCn2nc(-c3nc(-c4cnc5c(c4)CN(C)CC54CC4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C.

What is the InChIKey of 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylspiro[5,7-dihydro-1,6-naphthyridine-8,1'-cyclopropane]-3-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The InChIKey is RFDJPUHSLLPVOR-OAQYLSRUSA-N. The full InChI is InChI=1S/C37H36F2N6O3S/c1-5-30(46)44-9-10-45-28(21(44)2)17-27(42-45)34-32(31-26(39)15-24(38)16-29(31)48-12-11-47-4)35-25(6-13-49-35)33(41-34)22-14-23-19-43(3)20-37(7-8-37)36(23)40-18-22/h5-6,13-18,21H,1,7-12,19-20H2,2-4H3/t21-/m1/s1.

What are the key properties of 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylspiro[5,7-dihydro-1,6-naphthyridine-8,1'-cyclopropane]-3-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylspiro[5,7-dihydro-1,6-naphthyridine-8,1'-cyclopropane]-3-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 682.80 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylspiro[5,7-dihydro-1,6-naphthyridine-8,1'-cyclopropane]-3-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 169134324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).