1-[(4S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[2-(dimethylamino)-4-pyridinyl]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

C32H30F2N6O3S — CID 169134923

About 1-[(4S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[2-(dimethylamino)-4-pyridinyl]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-[(4S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[2-(dimethylamino)-4-pyridinyl]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 169134923) has the molecular formula C32H30F2N6O3S and a molecular weight of 616.69 g/mol. Its IUPAC name is 1-[(4S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[2-(dimethylamino)-4-pyridinyl]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-[(4S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[2-(dimethylamino)-4-pyridinyl]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: 169134923
• Molecular Formula: C32H30F2N6O3S
• Molecular Weight: 616.69 g/mol
• Exact Mass: 616.21
• IUPAC Name: 1-[(4S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[2-(dimethylamino)-4-pyridinyl]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(-c4ccnc(N(C)C)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)cc2[C@@H]1C
• InChI: InChI=1S/C32H30F2N6O3S/c1-5-27(42)39-9-10-40-24(18(39)2)17-23(37-40)31-29(28-22(34)15-20(33)16-25(28)43-12-11-41)32-21(7-13-44-32)30(36-31)19-6-8-35-26(14-19)38(3)4/h5-8,13-18,41H,1,9-12H2,2-4H3/t18-/m0/s1
• InChIKey: GLRPOKQJYMSSPY-SFHVURJKSA-N
• XLogP: 5.69
• TPSA: 96.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.69
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[2-(dimethylamino)-4-pyridinyl]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-[(4S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[2-(dimethylamino)-4-pyridinyl]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 169134923) is 1-[(4S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[2-(dimethylamino)-4-pyridinyl]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-[(4S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[2-(dimethylamino)-4-pyridinyl]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-[(4S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[2-(dimethylamino)-4-pyridinyl]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(-c4ccnc(N(C)C)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)cc2[C@@H]1C.

What is the InChIKey of 1-[(4S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[2-(dimethylamino)-4-pyridinyl]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 GLRPOKQJYMSSPY-SFHVURJKSA-N. The full InChI is InChI=1S/C32H30F2N6O3S/c1-5-27(42)39-9-10-40-24(18(39)2)17-23(37-40)31-29(28-22(34)15-20(33)16-25(28)43-12-11-41)32-21(7-13-44-32)30(36-31)19-6-8-35-26(14-19)38(3)4/h5-8,13-18,41H,1,9-12H2,2-4H3/t18-/m0/s1.

What are the key properties of 1-[(4S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[2-(dimethylamino)-4-pyridinyl]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-[(4S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[2-(dimethylamino)-4-pyridinyl]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 616.69 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[2-(dimethylamino)-4-pyridinyl]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 169134923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).