6-[7-(2,4-difluoro-6-methoxyphenyl)-6-[(7S)-7-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methyl-3H-isoindol-1-one

C33H27F2N5O3S — CID 169135215

About 6-[7-(2,4-difluoro-6-methoxyphenyl)-6-[(7S)-7-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methyl-3H-isoindol-1-one

6-[7-(2,4-difluoro-6-methoxyphenyl)-6-[(7S)-7-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methyl-3H-isoindol-1-one (PubChem CID 169135215) has the molecular formula C33H27F2N5O3S and a molecular weight of 611.67 g/mol. Its IUPAC name is 6-[7-(2,4-difluoro-6-methoxyphenyl)-6-[(7S)-7-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methyl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-[7-(2,4-difluoro-6-methoxyphenyl)-6-[(7S)-7-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methyl-3H-isoindol-1-one
• PubChem CID: 169135215
• Molecular Formula: C33H27F2N5O3S
• Molecular Weight: 611.67 g/mol
• Exact Mass: 611.18
• IUPAC Name: 6-[7-(2,4-difluoro-6-methoxyphenyl)-6-[(7S)-7-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methyl-3H-isoindol-1-one
• SMILES: C=CC(=O)N1Cc2cc(-c3nc(-c4ccc5c(c4)C(=O)N(C)C5)c4ccsc4c3-c3c(F)cc(F)cc3OC)nn2[C@@H](C)C1
• InChI: InChI=1S/C33H27F2N5O3S/c1-5-27(41)39-14-17(2)40-21(16-39)13-25(37-40)31-29(28-24(35)11-20(34)12-26(28)43-4)32-22(8-9-44-32)30(36-31)18-6-7-19-15-38(3)33(42)23(19)10-18/h5-13,17H,1,14-16H2,2-4H3/t17-/m0/s1
• InChIKey: FFBPXKRDLPIXIR-KRWDZBQOSA-N
• XLogP: 6.46
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.67
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[7-(2,4-difluoro-6-methoxyphenyl)-6-[(7S)-7-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methyl-3H-isoindol-1-one?

The IUPAC name of 6-[7-(2,4-difluoro-6-methoxyphenyl)-6-[(7S)-7-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methyl-3H-isoindol-1-one (CID 169135215) is 6-[7-(2,4-difluoro-6-methoxyphenyl)-6-[(7S)-7-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methyl-3H-isoindol-1-one.

What is the SMILES notation for 6-[7-(2,4-difluoro-6-methoxyphenyl)-6-[(7S)-7-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methyl-3H-isoindol-1-one?

The canonical SMILES for 6-[7-(2,4-difluoro-6-methoxyphenyl)-6-[(7S)-7-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methyl-3H-isoindol-1-one is C=CC(=O)N1Cc2cc(-c3nc(-c4ccc5c(c4)C(=O)N(C)C5)c4ccsc4c3-c3c(F)cc(F)cc3OC)nn2[C@@H](C)C1.

What is the InChIKey of 6-[7-(2,4-difluoro-6-methoxyphenyl)-6-[(7S)-7-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methyl-3H-isoindol-1-one?

The InChIKey is FFBPXKRDLPIXIR-KRWDZBQOSA-N. The full InChI is InChI=1S/C33H27F2N5O3S/c1-5-27(41)39-14-17(2)40-21(16-39)13-25(37-40)31-29(28-24(35)11-20(34)12-26(28)43-4)32-22(8-9-44-32)30(36-31)18-6-7-19-15-38(3)33(42)23(19)10-18/h5-13,17H,1,14-16H2,2-4H3/t17-/m0/s1.

What are the key properties of 6-[7-(2,4-difluoro-6-methoxyphenyl)-6-[(7S)-7-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methyl-3H-isoindol-1-one?

6-[7-(2,4-difluoro-6-methoxyphenyl)-6-[(7S)-7-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methyl-3H-isoindol-1-one has a molecular weight of 611.67 g/mol, XLogP of 6.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7-(2,4-difluoro-6-methoxyphenyl)-6-[(7S)-7-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 169135215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).