1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[3-(dimethylamino)azetidine-1-carbonyl]phenyl]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

C38H38F2N6O4S — CID 169134066

About 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[3-(dimethylamino)azetidine-1-carbonyl]phenyl]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-[4-[3-(dimethylamino)azetidine-1-carbonyl]phenyl]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 169134066) has the molecular formula C38H38F2N6O4S and a molecular weight of 712.82 g/mol. Its IUPAC name is 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[3-(dimethylamino)azetidine-1-carbonyl]phenyl]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-[4-[3-(dimethylamino)azetidine-1-carbonyl]phenyl]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: 169134066
• Molecular Formula: C38H38F2N6O4S
• Molecular Weight: 712.82 g/mol
• Exact Mass: 712.26
• IUPAC Name: 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[3-(dimethylamino)azetidine-1-carbonyl]phenyl]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(-c4ccc(C(=O)N5CC(N(C)C)C5)cc4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C
• InChI: InChI=1S/C38H38F2N6O4S/c1-6-32(47)45-12-13-46-30(22(45)2)19-29(42-46)36-34(33-28(40)17-25(39)18-31(33)50-15-14-49-5)37-27(11-16-51-37)35(41-36)23-7-9-24(10-8-23)38(48)44-20-26(21-44)43(3)4/h6-11,16-19,22,26H,1,12-15,20-21H2,2-5H3/t22-/m1/s1
• InChIKey: OFERCDMZSULEDK-JOCHJYFZSA-N
• XLogP: 6.27
• TPSA: 93.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.82
LogP ≤ 5	6.27
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-[4-[3-(dimethylamino)azetidine-1-carbonyl]phenyl]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-[4-[3-(dimethylamino)azetidine-1-carbonyl]phenyl]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 169134066) is 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[3-(dimethylamino)azetidine-1-carbonyl]phenyl]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-[4-[3-(dimethylamino)azetidine-1-carbonyl]phenyl]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-[4-[3-(dimethylamino)azetidine-1-carbonyl]phenyl]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(-c4ccc(C(=O)N5CC(N(C)C)C5)cc4)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-[4-[3-(dimethylamino)azetidine-1-carbonyl]phenyl]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 OFERCDMZSULEDK-JOCHJYFZSA-N. The full InChI is InChI=1S/C38H38F2N6O4S/c1-6-32(47)45-12-13-46-30(22(45)2)19-29(42-46)36-34(33-28(40)17-25(39)18-31(33)50-15-14-49-5)37-27(11-16-51-37)35(41-36)23-7-9-24(10-8-23)38(48)44-20-26(21-44)43(3)4/h6-11,16-19,22,26H,1,12-15,20-21H2,2-5H3/t22-/m1/s1.

What are the key properties of 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[3-(dimethylamino)azetidine-1-carbonyl]phenyl]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-[4-[3-(dimethylamino)azetidine-1-carbonyl]phenyl]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 712.82 g/mol, XLogP of 6.27, 10 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-[4-[3-(dimethylamino)azetidine-1-carbonyl]phenyl]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 169134066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).