1-[2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-1-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

C36H38F2N6O3 — CID 169135065

About 1-[2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-1-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

1-[2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-1-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 169135065) has the molecular formula C36H38F2N6O3 and a molecular weight of 640.74 g/mol. Its IUPAC name is 1-[2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-1-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-1-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• PubChem CID: 169135065
• Molecular Formula: C36H38F2N6O3
• Molecular Weight: 640.74 g/mol
• Exact Mass: 640.30
• IUPAC Name: 1-[2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-1-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-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)CC5)c4c(c3-c3c(F)cc(F)cc3OCCOC)CCC4)cc2C1C
• InChI: InChI=1S/C36H38F2N6O3/c1-5-32(45)43-11-12-44-30(21(43)2)18-29(41-44)36-33(34-27(38)16-24(37)17-31(34)47-14-13-46-4)25-7-6-8-26(25)35(40-36)22-15-23-20-42(3)10-9-28(23)39-19-22/h5,15-19,21H,1,6-14,20H2,2-4H3
• InChIKey: CDFHUGUGZAEERF-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 85.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.74
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-1-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The IUPAC name of 1-[2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-1-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 169135065) is 1-[2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-1-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-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-[2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-1-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The canonical SMILES for 1-[2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-1-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-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)CC5)c4c(c3-c3c(F)cc(F)cc3OCCOC)CCC4)cc2C1C.

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

The InChIKey is CDFHUGUGZAEERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F2N6O3/c1-5-32(45)43-11-12-44-30(21(43)2)18-29(41-44)36-33(34-27(38)16-24(37)17-31(34)47-14-13-46-4)25-7-6-8-26(25)35(40-36)22-15-23-20-42(3)10-9-28(23)39-19-22/h5,15-19,21H,1,6-14,20H2,2-4H3.

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

1-[2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-1-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 640.74 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-1-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 169135065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).