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

C34H30F2N6O3S — CID 176702663

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

1-[(4R,7S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 176702663) has the molecular formula C34H30F2N6O3S and a molecular weight of 640.72 g/mol. Its IUPAC name is 1-[(4R,7S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(4R,7S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• PubChem CID: 176702663
• Molecular Formula: C34H30F2N6O3S
• Molecular Weight: 640.72 g/mol
• Exact Mass: 640.21
• IUPAC Name: 1-[(4R,7S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](C)n2nc(-c3nc(-c4ccc5c(c4)ncn5C)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)cc2[C@H]1C
• InChI: InChI=1S/C34H30F2N6O3S/c1-5-29(44)41-16-18(2)42-27(19(41)3)15-25(39-42)33-31(30-23(36)13-21(35)14-28(30)45-10-9-43)34-22(8-11-46-34)32(38-33)20-6-7-26-24(12-20)37-17-40(26)4/h5-8,11-15,17-19,43H,1,9-10,16H2,2-4H3/t18-,19+/m0/s1
• InChIKey: QNSXWGHHVWZWSM-RBUKOAKNSA-N
• XLogP: 6.68
• TPSA: 98.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.72
LogP ≤ 5	6.68
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-[(4R,7S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The IUPAC name of 1-[(4R,7S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 176702663) is 1-[(4R,7S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(4R,7S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)n2nc(-c3nc(-c4ccc5c(c4)ncn5C)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)cc2[C@H]1C.

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

The InChIKey is QNSXWGHHVWZWSM-RBUKOAKNSA-N. The full InChI is InChI=1S/C34H30F2N6O3S/c1-5-29(44)41-16-18(2)42-27(19(41)3)15-25(39-42)33-31(30-23(36)13-21(35)14-28(30)45-10-9-43)34-22(8-11-46-34)32(38-33)20-6-7-26-24(12-20)37-17-40(26)4/h5-8,11-15,17-19,43H,1,9-10,16H2,2-4H3/t18-,19+/m0/s1.

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

1-[(4R,7S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 640.72 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,7S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 176702663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).