tert-butyl 2-[4-[(3E)-2,4-difluorobuta-1,3-dienyl]-7-(1-methylindazol-5-yl)thieno[2,3-c]pyridin-5-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C30H28F2N6O2S — CID 176702231

About tert-butyl 2-[4-[(3E)-2,4-difluorobuta-1,3-dienyl]-7-(1-methylindazol-5-yl)thieno[2,3-c]pyridin-5-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl 2-[4-[(3E)-2,4-difluorobuta-1,3-dienyl]-7-(1-methylindazol-5-yl)thieno[2,3-c]pyridin-5-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 176702231) has the molecular formula C30H28F2N6O2S and a molecular weight of 574.66 g/mol. Its IUPAC name is tert-butyl 2-[4-[(3E)-2,4-difluorobuta-1,3-dienyl]-7-(1-methylindazol-5-yl)thieno[2,3-c]pyridin-5-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[(3E)-2,4-difluorobuta-1,3-dienyl]-7-(1-methylindazol-5-yl)thieno[2,3-c]pyridin-5-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• PubChem CID: 176702231
• Molecular Formula: C30H28F2N6O2S
• Molecular Weight: 574.66 g/mol
• Exact Mass: 574.20
• IUPAC Name: tert-butyl 2-[4-[(3E)-2,4-difluorobuta-1,3-dienyl]-7-(1-methylindazol-5-yl)thieno[2,3-c]pyridin-5-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• SMILES: Cn1ncc2cc(-c3nc(-c4cc5n(n4)CCN(C(=O)OC(C)(C)C)C5)c(C=C(F)/C=C/F)c4ccsc34)ccc21
• InChI: InChI=1S/C30H28F2N6O2S/c1-30(2,3)40-29(39)37-10-11-38-21(17-37)15-24(35-38)27-23(14-20(32)7-9-31)22-8-12-41-28(22)26(34-27)18-5-6-25-19(13-18)16-33-36(25)4/h5-9,12-16H,10-11,17H2,1-4H3/b9-7+,20-14?
• InChIKey: CIADUXFJBIQTLF-PNSQXKBGSA-N
• XLogP: 7.26
• TPSA: 78.07 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.66
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(3E)-2,4-difluorobuta-1,3-dienyl]-7-(1-methylindazol-5-yl)thieno[2,3-c]pyridin-5-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The IUPAC name of tert-butyl 2-[4-[(3E)-2,4-difluorobuta-1,3-dienyl]-7-(1-methylindazol-5-yl)thieno[2,3-c]pyridin-5-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 176702231) is tert-butyl 2-[4-[(3E)-2,4-difluorobuta-1,3-dienyl]-7-(1-methylindazol-5-yl)thieno[2,3-c]pyridin-5-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-[(3E)-2,4-difluorobuta-1,3-dienyl]-7-(1-methylindazol-5-yl)thieno[2,3-c]pyridin-5-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The canonical SMILES for tert-butyl 2-[4-[(3E)-2,4-difluorobuta-1,3-dienyl]-7-(1-methylindazol-5-yl)thieno[2,3-c]pyridin-5-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is Cn1ncc2cc(-c3nc(-c4cc5n(n4)CCN(C(=O)OC(C)(C)C)C5)c(C=C(F)/C=C/F)c4ccsc34)ccc21.

What is the InChIKey of tert-butyl 2-[4-[(3E)-2,4-difluorobuta-1,3-dienyl]-7-(1-methylindazol-5-yl)thieno[2,3-c]pyridin-5-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The InChIKey is CIADUXFJBIQTLF-PNSQXKBGSA-N. The full InChI is InChI=1S/C30H28F2N6O2S/c1-30(2,3)40-29(39)37-10-11-38-21(17-37)15-24(35-38)27-23(14-20(32)7-9-31)22-8-12-41-28(22)26(34-27)18-5-6-25-19(13-18)16-33-36(25)4/h5-9,12-16H,10-11,17H2,1-4H3/b9-7+,20-14?.

What are the key properties of tert-butyl 2-[4-[(3E)-2,4-difluorobuta-1,3-dienyl]-7-(1-methylindazol-5-yl)thieno[2,3-c]pyridin-5-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

tert-butyl 2-[4-[(3E)-2,4-difluorobuta-1,3-dienyl]-7-(1-methylindazol-5-yl)thieno[2,3-c]pyridin-5-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 574.66 g/mol, XLogP of 7.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[(3E)-2,4-difluorobuta-1,3-dienyl]-7-(1-methylindazol-5-yl)thieno[2,3-c]pyridin-5-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 176702231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).