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

C34H30F2N6O4S — CID 169134475

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

6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methyl-3H-pyrrolo[3,2-b]pyridin-2-one (PubChem CID 169134475) has the molecular formula C34H30F2N6O4S and a molecular weight of 656.72 g/mol. Its IUPAC name is 6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methyl-3H-pyrrolo[3,2-b]pyridin-2-one.

Molecular Properties

• Compound Name: 6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methyl-3H-pyrrolo[3,2-b]pyridin-2-one
• PubChem CID: 169134475
• Molecular Formula: C34H30F2N6O4S
• Molecular Weight: 656.72 g/mol
• Exact Mass: 656.20
• IUPAC Name: 6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methyl-3H-pyrrolo[3,2-b]pyridin-2-one
• SMILES: C=CC(=O)N1CCn2nc(-c3nc(-c4cnc5c(c4)N(C)C(=O)C5)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C
• InChI: InChI=1S/C34H30F2N6O4S/c1-5-28(43)41-7-8-42-25(18(41)2)15-24(39-42)33-31(30-22(36)13-20(35)14-27(30)46-10-9-45-4)34-21(6-11-47-34)32(38-33)19-12-26-23(37-17-19)16-29(44)40(26)3/h5-6,11-15,17-18H,1,7-10,16H2,2-4H3/t18-/m1/s1
• InChIKey: DHCXODIEKHBNMO-GOSISDBHSA-N
• XLogP: 5.80
• TPSA: 102.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.72
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
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 6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methyl-3H-pyrrolo[3,2-b]pyridin-2-one?

The IUPAC name of 6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methyl-3H-pyrrolo[3,2-b]pyridin-2-one (CID 169134475) is 6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methyl-3H-pyrrolo[3,2-b]pyridin-2-one.

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

The canonical SMILES for 6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methyl-3H-pyrrolo[3,2-b]pyridin-2-one is C=CC(=O)N1CCn2nc(-c3nc(-c4cnc5c(c4)N(C)C(=O)C5)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C.

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

The InChIKey is DHCXODIEKHBNMO-GOSISDBHSA-N. The full InChI is InChI=1S/C34H30F2N6O4S/c1-5-28(43)41-7-8-42-25(18(41)2)15-24(39-42)33-31(30-22(36)13-20(35)14-27(30)46-10-9-45-4)34-21(6-11-47-34)32(38-33)19-12-26-23(37-17-19)16-29(44)40(26)3/h5-6,11-15,17-18H,1,7-10,16H2,2-4H3/t18-/m1/s1.

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

6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methyl-3H-pyrrolo[3,2-b]pyridin-2-one has a molecular weight of 656.72 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methyl-3H-pyrrolo[3,2-b]pyridin-2-one is sourced from PubChem (CID 169134475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).