1-[4-amino-3-[2-(2,1-benzothiazol-6-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]propan-1-one

C25H22N6O2S — CID 176733171

About 1-[4-amino-3-[2-(2,1-benzothiazol-6-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]propan-1-one

1-[4-amino-3-[2-(2,1-benzothiazol-6-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]propan-1-one (PubChem CID 176733171) has the molecular formula C25H22N6O2S and a molecular weight of 470.56 g/mol. Its IUPAC name is 1-[4-amino-3-[2-(2,1-benzothiazol-6-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-amino-3-[2-(2,1-benzothiazol-6-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]propan-1-one
• PubChem CID: 176733171
• Molecular Formula: C25H22N6O2S
• Molecular Weight: 470.56 g/mol
• Exact Mass: 470.15
• IUPAC Name: 1-[4-amino-3-[2-(2,1-benzothiazol-6-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]propan-1-one
• SMILES: C=CC(=O)N1CC[C@H](n2nc(C#Cc3ccc4csnc4c3)c3c(N)ncc(C(=O)CC)c32)C1
• InChI: InChI=1S/C25H22N6O2S/c1-3-21(32)18-12-27-25(26)23-19(8-6-15-5-7-16-14-34-29-20(16)11-15)28-31(24(18)23)17-9-10-30(13-17)22(33)4-2/h4-5,7,11-12,14,17H,2-3,9-10,13H2,1H3,(H2,26,27)/t17-/m0/s1
• InChIKey: IMLBAMNRKMDNKE-KRWDZBQOSA-N
• XLogP: 3.58
• TPSA: 107.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.56
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-[2-(2,1-benzothiazol-6-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]propan-1-one?

The IUPAC name of 1-[4-amino-3-[2-(2,1-benzothiazol-6-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]propan-1-one (CID 176733171) is 1-[4-amino-3-[2-(2,1-benzothiazol-6-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]propan-1-one.

What is the SMILES notation for 1-[4-amino-3-[2-(2,1-benzothiazol-6-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]propan-1-one?

The canonical SMILES for 1-[4-amino-3-[2-(2,1-benzothiazol-6-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]propan-1-one is C=CC(=O)N1CC[C@H](n2nc(C#Cc3ccc4csnc4c3)c3c(N)ncc(C(=O)CC)c32)C1.

What is the InChIKey of 1-[4-amino-3-[2-(2,1-benzothiazol-6-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]propan-1-one?

The InChIKey is IMLBAMNRKMDNKE-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H22N6O2S/c1-3-21(32)18-12-27-25(26)23-19(8-6-15-5-7-16-14-34-29-20(16)11-15)28-31(24(18)23)17-9-10-30(13-17)22(33)4-2/h4-5,7,11-12,14,17H,2-3,9-10,13H2,1H3,(H2,26,27)/t17-/m0/s1.

What are the key properties of 1-[4-amino-3-[2-(2,1-benzothiazol-6-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]propan-1-one?

1-[4-amino-3-[2-(2,1-benzothiazol-6-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]propan-1-one has a molecular weight of 470.56 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-amino-3-[2-(2,1-benzothiazol-6-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]propan-1-one is sourced from PubChem (CID 176733171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).