1-[2-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

C30H26F2N6OS — CID 176702093

About 1-[2-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

1-[2-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 176702093) has the molecular formula C30H26F2N6OS and a molecular weight of 556.64 g/mol. Its IUPAC name is 1-[2-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• PubChem CID: 176702093
• Molecular Formula: C30H26F2N6OS
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.19
• IUPAC Name: 1-[2-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C(C)Cn2nc(-c3nc(-c4ccc5c(c4)ncn5C)c4ccsc4c3C=C(F)/C=C/F)cc2C1C
• InChI: InChI=1S/C30H26F2N6OS/c1-5-27(39)38-17(2)15-37-26(18(38)3)14-24(35-37)29-22(13-20(32)8-10-31)30-21(9-11-40-30)28(34-29)19-6-7-25-23(12-19)33-16-36(25)4/h5-14,16-18H,1,15H2,2-4H3/b10-8+,20-13?
• InChIKey: KFKIBXDHTSLNQJ-VKGDLIKVSA-N
• XLogP: 6.98
• TPSA: 68.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The IUPAC name of 1-[2-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 176702093) is 1-[2-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[2-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=CC(=O)N1C(C)Cn2nc(-c3nc(-c4ccc5c(c4)ncn5C)c4ccsc4c3C=C(F)/C=C/F)cc2C1C.

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

The InChIKey is KFKIBXDHTSLNQJ-VKGDLIKVSA-N. The full InChI is InChI=1S/C30H26F2N6OS/c1-5-27(39)38-17(2)15-37-26(18(38)3)14-24(35-37)29-22(13-20(32)8-10-31)30-21(9-11-40-30)28(34-29)19-6-7-25-23(12-19)33-16-36(25)4/h5-14,16-18H,1,15H2,2-4H3/b10-8+,20-13?.

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

1-[2-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 556.64 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 176702093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).