1-[(4S)-2-[7-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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

C36H35F2N5O3S — CID 169135793

About 1-[(4S)-2-[7-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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-[(4S)-2-[7-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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 169135793) has the molecular formula C36H35F2N5O3S and a molecular weight of 655.77 g/mol. Its IUPAC name is 1-[(4S)-2-[7-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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-[(4S)-2-[7-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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: 169135793
• Molecular Formula: C36H35F2N5O3S
• Molecular Weight: 655.77 g/mol
• Exact Mass: 655.24
• IUPAC Name: 1-[(4S)-2-[7-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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(-c4ccc5c(c4)CCN(C)C5)c4ccsc4c3-c3c(F)cc(F)cc3OC[C@@H](C)O)cc2[C@@H]1C
• InChI: InChI=1S/C36H35F2N5O3S/c1-5-31(45)42-11-12-43-29(21(42)3)17-28(40-43)35-33(32-27(38)15-25(37)16-30(32)46-19-20(2)44)36-26(9-13-47-36)34(39-35)23-6-7-24-18-41(4)10-8-22(24)14-23/h5-7,9,13-17,20-21,44H,1,8,10-12,18-19H2,2-4H3/t20-,21+/m1/s1
• InChIKey: SGGLSPJEKLAXKB-RTWAWAEBSA-N
• XLogP: 6.61
• TPSA: 83.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.77
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(2R)-2-hydroxypropoxy]phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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-[(4S)-2-[7-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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 169135793) is 1-[(4S)-2-[7-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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-[(4S)-2-[7-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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-[(4S)-2-[7-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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(-c4ccc5c(c4)CCN(C)C5)c4ccsc4c3-c3c(F)cc(F)cc3OC[C@@H](C)O)cc2[C@@H]1C.

What is the InChIKey of 1-[(4S)-2-[7-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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 SGGLSPJEKLAXKB-RTWAWAEBSA-N. The full InChI is InChI=1S/C36H35F2N5O3S/c1-5-31(45)42-11-12-43-29(21(42)3)17-28(40-43)35-33(32-27(38)15-25(37)16-30(32)46-19-20(2)44)36-26(9-13-47-36)34(39-35)23-6-7-24-18-41(4)10-8-22(24)14-23/h5-7,9,13-17,20-21,44H,1,8,10-12,18-19H2,2-4H3/t20-,21+/m1/s1.

What are the key properties of 1-[(4S)-2-[7-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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-[(4S)-2-[7-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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 655.77 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-2-[7-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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 169135793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).