2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

C24H23F3N8O — CID 135342869

About 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 135342869) has the molecular formula C24H23F3N8O and a molecular weight of 496.50 g/mol. Its IUPAC name is 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

• Compound Name: 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
• PubChem CID: 135342869
• Molecular Formula: C24H23F3N8O
• Molecular Weight: 496.50 g/mol
• Exact Mass: 496.19
• IUPAC Name: 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
• SMILES: Cc1c(N)cncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(CC(F)F)CC4)ncc2c(N)c1F
• InChI: InChI=1S/C24H23F3N8O/c1-12-16(7-30-9-18(12)28)15-4-13-5-20(31-8-17(13)24(29)23(15)27)32-21-6-14-2-3-34(10-19(25)26)22(36)11-35(14)33-21/h4-9,19H,2-3,10-11,28-29H2,1H3,(H,31,32,33)
• InChIKey: VUXCALIFSLELKN-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 127.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.50
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?

The IUPAC name of 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 135342869) is 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

What is the SMILES notation for 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?

The canonical SMILES for 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is Cc1c(N)cncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(CC(F)F)CC4)ncc2c(N)c1F.

What is the InChIKey of 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?

The InChIKey is VUXCALIFSLELKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N8O/c1-12-16(7-30-9-18(12)28)15-4-13-5-20(31-8-17(13)24(29)23(15)27)32-21-6-14-2-3-34(10-19(25)26)22(36)11-35(14)33-21/h4-9,19H,2-3,10-11,28-29H2,1H3,(H,31,32,33).

What are the key properties of 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?

2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 496.50 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 135342869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).