N-[3-(butylsulfonylmethyl)cyclobutyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;3-[[3-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile

C79H84N22O9S7 — CID 167545619

About N-[3-(butylsulfonylmethyl)cyclobutyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;3-[[3-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile

N-[3-(butylsulfonylmethyl)cyclobutyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;3-[[3-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile (PubChem CID 167545619) has the molecular formula C79H84N22O9S7 and a molecular weight of 1710.15 g/mol. Its IUPAC name is N-[3-(butylsulfonylmethyl)cyclobutyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;3-[[3-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile.

Molecular Properties

• Compound Name: N-[3-(butylsulfonylmethyl)cyclobutyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;3-[[3-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile
• PubChem CID: 167545619
• Molecular Formula: C79H84N22O9S7
• Molecular Weight: 1710.15 g/mol
• Exact Mass: 1708.48
• IUPAC Name: N-[3-(butylsulfonylmethyl)cyclobutyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;3-[[3-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile
• SMILES: CCCCS(=O)(=O)CC1CC(Nc2c(-c3nnc(C)s3)cnc3[nH]ccc23)C1.CCCS(=O)(=O)CC1CC(Nc2c(-c3nnc(C)s3)cnc3[nH]ccc23)C1.N#Cc1cccc(S(=O)(=O)CC2CC(Nc3c(-c4nnco4)cnc4[nH]ccc34)C2)c1.N#Cc1cccc(S(=O)(=O)CC2CC(Nc3c(-c4nncs4)cnc4[nH]ccc34)C2)c1
• InChI: InChI=1S/C21H18N6O3S.C21H18N6O2S2.C19H25N5O2S2.C18H23N5O2S2/c2*22-9-13-2-1-3-16(8-13)31(28,29)11-14-6-15(7-14)26-19-17-4-5-23-20(17)24-10-18(19)21-27-25-12-30-21;1-3-4-7-28(25,26)11-13-8-14(9-13)22-17-15-5-6-20-18(15)21-10-16(17)19-24-23-12(2)27-19;1-3-6-27(24,25)10-12-7-13(8-12)21-16-14-4-5-19-17(14)20-9-15(16)18-23-22-11(2)26-18/h2*1-5,8,10,12,14-15H,6-7,11H2,(H2,23,24,26);5-6,10,13-14H,3-4,7-9,11H2,1-2H3,(H2,20,21,22);4-5,9,12-13H,3,6-8,10H2,1-2H3,(H2,19,20,21)
• InChIKey: BTHGKJIKIOFFMJ-UHFFFAOYSA-N
• XLogP: 13.97
• TPSA: 463.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 27
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1710.15
LogP ≤ 5	13.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of N-[3-(butylsulfonylmethyl)cyclobutyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;3-[[3-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile?

The IUPAC name of N-[3-(butylsulfonylmethyl)cyclobutyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;3-[[3-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile (CID 167545619) is N-[3-(butylsulfonylmethyl)cyclobutyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;3-[[3-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile.

What is the SMILES notation for N-[3-(butylsulfonylmethyl)cyclobutyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;3-[[3-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile?

The canonical SMILES for N-[3-(butylsulfonylmethyl)cyclobutyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;3-[[3-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile is CCCCS(=O)(=O)CC1CC(Nc2c(-c3nnc(C)s3)cnc3[nH]ccc23)C1.CCCS(=O)(=O)CC1CC(Nc2c(-c3nnc(C)s3)cnc3[nH]ccc23)C1.N#Cc1cccc(S(=O)(=O)CC2CC(Nc3c(-c4nnco4)cnc4[nH]ccc34)C2)c1.N#Cc1cccc(S(=O)(=O)CC2CC(Nc3c(-c4nncs4)cnc4[nH]ccc34)C2)c1.

What is the InChIKey of N-[3-(butylsulfonylmethyl)cyclobutyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;3-[[3-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile?

The InChIKey is BTHGKJIKIOFFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3S.C21H18N6O2S2.C19H25N5O2S2.C18H23N5O2S2/c2*22-9-13-2-1-3-16(8-13)31(28,29)11-14-6-15(7-14)26-19-17-4-5-23-20(17)24-10-18(19)21-27-25-12-30-21;1-3-4-7-28(25,26)11-13-8-14(9-13)22-17-15-5-6-20-18(15)21-10-16(17)19-24-23-12(2)27-19;1-3-6-27(24,25)10-12-7-13(8-12)21-16-14-4-5-19-17(14)20-9-15(16)18-23-22-11(2)26-18/h2*1-5,8,10,12,14-15H,6-7,11H2,(H2,23,24,26);5-6,10,13-14H,3-4,7-9,11H2,1-2H3,(H2,20,21,22);4-5,9,12-13H,3,6-8,10H2,1-2H3,(H2,19,20,21).

What are the key properties of N-[3-(butylsulfonylmethyl)cyclobutyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;3-[[3-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile?

N-[3-(butylsulfonylmethyl)cyclobutyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;3-[[3-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile has a molecular weight of 1710.15 g/mol, XLogP of 13.97, 27 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(butylsulfonylmethyl)cyclobutyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;3-[[3-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile is sourced from PubChem (CID 167545619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).