4-[5-[4-amino-2-(3-chloro-4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-amino-2-(2-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-(3-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-(4-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one

C81H81ClF4N20O6S — CID 159997806

About 4-[5-[4-amino-2-(3-chloro-4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-amino-2-(2-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-(3-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-(4-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one

4-[5-[4-amino-2-(3-chloro-4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-amino-2-(2-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-(3-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-(4-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one (PubChem CID 159997806) has the molecular formula C81H81ClF4N20O6S and a molecular weight of 1574.18 g/mol. Its IUPAC name is 4-[5-[4-amino-2-(3-chloro-4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-amino-2-(2-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-(3-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-(4-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one.

Molecular Properties

• Compound Name: 4-[5-[4-amino-2-(3-chloro-4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-amino-2-(2-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-(3-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-(4-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one
• PubChem CID: 159997806
• Molecular Formula: C81H81ClF4N20O6S
• Molecular Weight: 1574.18 g/mol
• Exact Mass: 1572.60
• IUPAC Name: 4-[5-[4-amino-2-(3-chloro-4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-amino-2-(2-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-(3-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-(4-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one
• SMILES: NCCC(C(=O)N1Cc2[nH]nc(-c3ccc(S(N)(=O)=O)cc3)c2C1)c1ccc(F)c(Cl)c1.NCCC(C(=O)N1Cc2[nH]nc(-c3cccnc3)c2C1)c1ccc(F)cc1.NCCC(C(=O)N1Cc2[nH]nc(-c3cccnc3)c2C1)c1cccc(F)c1.NCCC(C(=O)N1Cc2[nH]nc(-c3cccnc3)c2C1)c1ccccc1F
• InChI: InChI=1S/C21H21ClFN5O3S.3C20H20FN5O/c22-17-9-13(3-6-18(17)23)15(7-8-24)21(29)28-10-16-19(11-28)26-27-20(16)12-1-4-14(5-2-12)32(25,30)31;21-15-5-1-3-13(9-15)16(6-7-22)20(27)26-11-17-18(12-26)24-25-19(17)14-4-2-8-23-10-14;21-15-5-3-13(4-6-15)16(7-8-22)20(27)26-11-17-18(12-26)24-25-19(17)14-2-1-9-23-10-14;21-17-6-2-1-5-14(17)15(7-8-22)20(27)26-11-16-18(12-26)24-25-19(16)13-4-3-9-23-10-13/h1-6,9,15H,7-8,10-11,24H2,(H,26,27)(H2,25,30,31);1-5,8-10,16H,6-7,11-12,22H2,(H,24,25);1-6,9-10,16H,7-8,11-12,22H2,(H,24,25);1-6,9-10,15H,7-8,11-12,22H2,(H,24,25)
• InChIKey: OHTPKKHNNDDJNN-UHFFFAOYSA-N
• XLogP: 10.25
• TPSA: 398.87 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1574.18
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-amino-2-(3-chloro-4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-amino-2-(2-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-(3-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-(4-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one?

The IUPAC name of 4-[5-[4-amino-2-(3-chloro-4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-amino-2-(2-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-(3-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-(4-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one (CID 159997806) is 4-[5-[4-amino-2-(3-chloro-4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-amino-2-(2-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-(3-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-(4-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one.

What is the SMILES notation for 4-[5-[4-amino-2-(3-chloro-4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-amino-2-(2-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-(3-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-(4-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one?

The canonical SMILES for 4-[5-[4-amino-2-(3-chloro-4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-amino-2-(2-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-(3-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-(4-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one is NCCC(C(=O)N1Cc2[nH]nc(-c3ccc(S(N)(=O)=O)cc3)c2C1)c1ccc(F)c(Cl)c1.NCCC(C(=O)N1Cc2[nH]nc(-c3cccnc3)c2C1)c1ccc(F)cc1.NCCC(C(=O)N1Cc2[nH]nc(-c3cccnc3)c2C1)c1cccc(F)c1.NCCC(C(=O)N1Cc2[nH]nc(-c3cccnc3)c2C1)c1ccccc1F.

What is the InChIKey of 4-[5-[4-amino-2-(3-chloro-4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-amino-2-(2-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-(3-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-(4-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one?

The InChIKey is OHTPKKHNNDDJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O3S.3C20H20FN5O/c22-17-9-13(3-6-18(17)23)15(7-8-24)21(29)28-10-16-19(11-28)26-27-20(16)12-1-4-14(5-2-12)32(25,30)31;21-15-5-1-3-13(9-15)16(6-7-22)20(27)26-11-17-18(12-26)24-25-19(17)14-4-2-8-23-10-14;21-15-5-3-13(4-6-15)16(7-8-22)20(27)26-11-17-18(12-26)24-25-19(17)14-2-1-9-23-10-14;21-17-6-2-1-5-14(17)15(7-8-22)20(27)26-11-16-18(12-26)24-25-19(16)13-4-3-9-23-10-13/h1-6,9,15H,7-8,10-11,24H2,(H,26,27)(H2,25,30,31);1-5,8-10,16H,6-7,11-12,22H2,(H,24,25);1-6,9-10,16H,7-8,11-12,22H2,(H,24,25);1-6,9-10,15H,7-8,11-12,22H2,(H,24,25).

What are the key properties of 4-[5-[4-amino-2-(3-chloro-4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-amino-2-(2-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-(3-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-(4-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one?

4-[5-[4-amino-2-(3-chloro-4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-amino-2-(2-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-(3-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-(4-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one has a molecular weight of 1574.18 g/mol, XLogP of 10.25, 21 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-amino-2-(3-chloro-4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-amino-2-(2-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-(3-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-(4-fluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one is sourced from PubChem (CID 159997806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).