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

C33H28F2N6O4S — CID 169136020

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

3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4S)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one (PubChem CID 169136020) has the molecular formula C33H28F2N6O4S and a molecular weight of 642.69 g/mol. Its IUPAC name is 3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4S)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one.

Molecular Properties

• Compound Name: 3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4S)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one
• PubChem CID: 169136020
• Molecular Formula: C33H28F2N6O4S
• Molecular Weight: 642.69 g/mol
• Exact Mass: 642.19
• IUPAC Name: 3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4S)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one
• SMILES: C=CC(=O)N1CCn2nc(-c3nc(-c4cnc5c(c4)CNC5=O)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@@H]1C
• InChI: InChI=1S/C33H28F2N6O4S/c1-4-26(42)40-6-7-41-24(17(40)2)14-23(39-41)31-28(27-22(35)12-20(34)13-25(27)45-9-8-44-3)32-21(5-10-46-32)29(38-31)18-11-19-16-37-33(43)30(19)36-15-18/h4-5,10-15,17H,1,6-9,16H2,2-3H3,(H,37,43)/t17-/m0/s1
• InChIKey: JRYHQHBJFLNLKW-KRWDZBQOSA-N
• XLogP: 5.52
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.69
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
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 3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4S)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one?

The IUPAC name of 3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4S)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one (CID 169136020) is 3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4S)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one.

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

The canonical SMILES for 3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4S)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one is C=CC(=O)N1CCn2nc(-c3nc(-c4cnc5c(c4)CNC5=O)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@@H]1C.

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

The InChIKey is JRYHQHBJFLNLKW-KRWDZBQOSA-N. The full InChI is InChI=1S/C33H28F2N6O4S/c1-4-26(42)40-6-7-41-24(17(40)2)14-23(39-41)31-28(27-22(35)12-20(34)13-25(27)45-9-8-44-3)32-21(5-10-46-32)29(38-31)18-11-19-16-37-33(43)30(19)36-15-18/h4-5,10-15,17H,1,6-9,16H2,2-3H3,(H,37,43)/t17-/m0/s1.

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

3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4S)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one has a molecular weight of 642.69 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4S)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one is sourced from PubChem (CID 169136020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).