5-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylindole-3-carbonitrile

C30H22F2N6OS — CID 176702724

About 5-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylindole-3-carbonitrile

5-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylindole-3-carbonitrile (PubChem CID 176702724) has the molecular formula C30H22F2N6OS and a molecular weight of 552.61 g/mol. Its IUPAC name is 5-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylindole-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylindole-3-carbonitrile
• PubChem CID: 176702724
• Molecular Formula: C30H22F2N6OS
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.15
• IUPAC Name: 5-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylindole-3-carbonitrile
• SMILES: C=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(c4)c(C#N)cn5C)c4ccsc4c3C=C(F)/C=C/F)cc2C1
• InChI: InChI=1S/C30H22F2N6OS/c1-3-27(39)37-9-10-38-21(17-37)14-25(35-38)29-24(13-20(32)6-8-31)30-22(7-11-40-30)28(34-29)18-4-5-26-23(12-18)19(15-33)16-36(26)2/h3-8,11-14,16H,1,9-10,17H2,2H3/b8-6+,20-13?
• InChIKey: ZWFPQIYIWMPOFV-QVJPFHHGSA-N
• XLogP: 6.51
• TPSA: 79.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	6.51
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 5-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylindole-3-carbonitrile?

The IUPAC name of 5-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylindole-3-carbonitrile (CID 176702724) is 5-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylindole-3-carbonitrile.

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

The canonical SMILES for 5-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylindole-3-carbonitrile is C=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(c4)c(C#N)cn5C)c4ccsc4c3C=C(F)/C=C/F)cc2C1.

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

The InChIKey is ZWFPQIYIWMPOFV-QVJPFHHGSA-N. The full InChI is InChI=1S/C30H22F2N6OS/c1-3-27(39)37-9-10-38-21(17-37)14-25(35-38)29-24(13-20(32)6-8-31)30-22(7-11-40-30)28(34-29)18-4-5-26-23(12-18)19(15-33)16-36(26)2/h3-8,11-14,16H,1,9-10,17H2,2H3/b8-6+,20-13?.

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

5-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylindole-3-carbonitrile has a molecular weight of 552.61 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylindole-3-carbonitrile is sourced from PubChem (CID 176702724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).