1-[(7S)-2-[7-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(1-propan-2-ylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

C32H32F2N6O3S — CID 170101969

About 1-[(7S)-2-[7-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(1-propan-2-ylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

1-[(7S)-2-[7-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(1-propan-2-ylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 170101969) has the molecular formula C32H32F2N6O3S and a molecular weight of 618.71 g/mol. Its IUPAC name is 1-[(7S)-2-[7-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(1-propan-2-ylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(7S)-2-[7-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(1-propan-2-ylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• PubChem CID: 170101969
• Molecular Formula: C32H32F2N6O3S
• Molecular Weight: 618.71 g/mol
• Exact Mass: 618.22
• IUPAC Name: 1-[(7S)-2-[7-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(1-propan-2-ylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1Cc2cc(-c3nc(-c4cnn(C(C)C)c4)c4ccsc4c3-c3c(F)cc(F)cc3OC[C@@H](C)O)nn2[C@@H](C)C1
• InChI: InChI=1S/C32H32F2N6O3S/c1-6-27(42)38-13-18(4)40-22(15-38)11-25(37-40)31-29(28-24(34)9-21(33)10-26(28)43-16-19(5)41)32-23(7-8-44-32)30(36-31)20-12-35-39(14-20)17(2)3/h6-12,14,17-19,41H,1,13,15-16H2,2-5H3/t18-,19+/m0/s1
• InChIKey: WHDGMNVZJABYFP-RBUKOAKNSA-N
• XLogP: 6.40
• TPSA: 98.30 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	618.71
LogP ≤ 5	6.40
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-[(7S)-2-[7-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(1-propan-2-ylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The IUPAC name of 1-[(7S)-2-[7-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(1-propan-2-ylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 170101969) is 1-[(7S)-2-[7-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(1-propan-2-ylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(7S)-2-[7-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(1-propan-2-ylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(7S)-2-[7-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(1-propan-2-ylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=CC(=O)N1Cc2cc(-c3nc(-c4cnn(C(C)C)c4)c4ccsc4c3-c3c(F)cc(F)cc3OC[C@@H](C)O)nn2[C@@H](C)C1.

What is the InChIKey of 1-[(7S)-2-[7-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(1-propan-2-ylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The InChIKey is WHDGMNVZJABYFP-RBUKOAKNSA-N. The full InChI is InChI=1S/C32H32F2N6O3S/c1-6-27(42)38-13-18(4)40-22(15-38)11-25(37-40)31-29(28-24(34)9-21(33)10-26(28)43-16-19(5)41)32-23(7-8-44-32)30(36-31)20-12-35-39(14-20)17(2)3/h6-12,14,17-19,41H,1,13,15-16H2,2-5H3/t18-,19+/m0/s1.

What are the key properties of 1-[(7S)-2-[7-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(1-propan-2-ylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

1-[(7S)-2-[7-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(1-propan-2-ylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 618.71 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7S)-2-[7-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(1-propan-2-ylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 170101969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).