bis(3-[[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile);N-[3-[(3-methylphenyl)sulfonylmethyl]cyclobutyl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[3-[(4-methyl-2-pyridinyl)sulfonylmethyl]cyclobutyl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine

C93H89N19O16S8 — CID 167667174

About bis(3-[[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile);N-[3-[(3-methylphenyl)sulfonylmethyl]cyclobutyl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[3-[(4-methyl-2-pyridinyl)sulfonylmethyl]cyclobutyl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine

bis(3-[[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile);N-[3-[(3-methylphenyl)sulfonylmethyl]cyclobutyl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[3-[(4-methyl-2-pyridinyl)sulfonylmethyl]cyclobutyl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 167667174) has the molecular formula C93H89N19O16S8 and a molecular weight of 1985.39 g/mol. Its IUPAC name is bis(3-[[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile);N-[3-[(3-methylphenyl)sulfonylmethyl]cyclobutyl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[3-[(4-methyl-2-pyridinyl)sulfonylmethyl]cyclobutyl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

• Compound Name: bis(3-[[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile);N-[3-[(3-methylphenyl)sulfonylmethyl]cyclobutyl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[3-[(4-methyl-2-pyridinyl)sulfonylmethyl]cyclobutyl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine
• PubChem CID: 167667174
• Molecular Formula: C93H89N19O16S8
• Molecular Weight: 1985.39 g/mol
• Exact Mass: 1983.45
• IUPAC Name: bis(3-[[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile);N-[3-[(3-methylphenyl)sulfonylmethyl]cyclobutyl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[3-[(4-methyl-2-pyridinyl)sulfonylmethyl]cyclobutyl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine
• SMILES: CC(=O)c1cnc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)o1.CC(=O)c1cnc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)o1.Cc1cccc(S(=O)(=O)CC2CC(Nc3c(-c4ncc(S(C)(=O)=O)s4)cnc4[nH]ccc34)C2)c1.Cc1ccnc(S(=O)(=O)CC2CC(Nc3c(-c4ncc(S(C)(=O)=O)s4)cnc4[nH]ccc34)C2)c1
• InChI: InChI=1S/2C24H21N5O4S.C23H24N4O4S3.C22H23N5O4S3/c2*1-14(30)21-12-28-24(33-21)20-11-27-23-19(5-6-26-23)22(20)29-17-7-16(8-17)13-34(31,32)18-4-2-3-15(9-18)10-25;1-14-4-3-5-17(8-14)34(30,31)13-15-9-16(10-15)27-21-18-6-7-24-22(18)25-11-19(21)23-26-12-20(32-23)33(2,28)29;1-13-3-5-23-18(7-13)34(30,31)12-14-8-15(9-14)27-20-16-4-6-24-21(16)25-10-17(20)22-26-11-19(32-22)33(2,28)29/h2*2-6,9,11-12,16-17H,7-8,13H2,1H3,(H2,26,27,29);3-8,11-12,15-16H,9-10,13H2,1-2H3,(H2,24,25,27);3-7,10-11,14-15H,8-9,12H2,1-2H3,(H2,24,25,27)
• InChIKey: SUPCXRXQCOUQPI-UHFFFAOYSA-N
• XLogP: 15.43
• TPSA: 540.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 28
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1985.39
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of bis(3-[[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile);N-[3-[(3-methylphenyl)sulfonylmethyl]cyclobutyl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[3-[(4-methyl-2-pyridinyl)sulfonylmethyl]cyclobutyl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine?

The IUPAC name of bis(3-[[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile);N-[3-[(3-methylphenyl)sulfonylmethyl]cyclobutyl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[3-[(4-methyl-2-pyridinyl)sulfonylmethyl]cyclobutyl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine (CID 167667174) is bis(3-[[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile);N-[3-[(3-methylphenyl)sulfonylmethyl]cyclobutyl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[3-[(4-methyl-2-pyridinyl)sulfonylmethyl]cyclobutyl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine.

What is the SMILES notation for bis(3-[[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile);N-[3-[(3-methylphenyl)sulfonylmethyl]cyclobutyl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[3-[(4-methyl-2-pyridinyl)sulfonylmethyl]cyclobutyl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine?

The canonical SMILES for bis(3-[[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile);N-[3-[(3-methylphenyl)sulfonylmethyl]cyclobutyl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[3-[(4-methyl-2-pyridinyl)sulfonylmethyl]cyclobutyl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine is CC(=O)c1cnc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)o1.CC(=O)c1cnc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)o1.Cc1cccc(S(=O)(=O)CC2CC(Nc3c(-c4ncc(S(C)(=O)=O)s4)cnc4[nH]ccc34)C2)c1.Cc1ccnc(S(=O)(=O)CC2CC(Nc3c(-c4ncc(S(C)(=O)=O)s4)cnc4[nH]ccc34)C2)c1.

What is the InChIKey of bis(3-[[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile);N-[3-[(3-methylphenyl)sulfonylmethyl]cyclobutyl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[3-[(4-methyl-2-pyridinyl)sulfonylmethyl]cyclobutyl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine?

The InChIKey is SUPCXRXQCOUQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H21N5O4S.C23H24N4O4S3.C22H23N5O4S3/c2*1-14(30)21-12-28-24(33-21)20-11-27-23-19(5-6-26-23)22(20)29-17-7-16(8-17)13-34(31,32)18-4-2-3-15(9-18)10-25;1-14-4-3-5-17(8-14)34(30,31)13-15-9-16(10-15)27-21-18-6-7-24-22(18)25-11-19(21)23-26-12-20(32-23)33(2,28)29;1-13-3-5-23-18(7-13)34(30,31)12-14-8-15(9-14)27-20-16-4-6-24-21(16)25-10-17(20)22-26-11-19(32-22)33(2,28)29/h2*2-6,9,11-12,16-17H,7-8,13H2,1H3,(H2,26,27,29);3-8,11-12,15-16H,9-10,13H2,1-2H3,(H2,24,25,27);3-7,10-11,14-15H,8-9,12H2,1-2H3,(H2,24,25,27).

What are the key properties of bis(3-[[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile);N-[3-[(3-methylphenyl)sulfonylmethyl]cyclobutyl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[3-[(4-methyl-2-pyridinyl)sulfonylmethyl]cyclobutyl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine?

bis(3-[[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile);N-[3-[(3-methylphenyl)sulfonylmethyl]cyclobutyl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[3-[(4-methyl-2-pyridinyl)sulfonylmethyl]cyclobutyl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 1985.39 g/mol, XLogP of 15.43, 28 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-[[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile);N-[3-[(3-methylphenyl)sulfonylmethyl]cyclobutyl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[3-[(4-methyl-2-pyridinyl)sulfonylmethyl]cyclobutyl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 167667174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).