bis(ethyl 4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate);bis(3-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile)

C86H80N20O14S4 — CID 167546461

About bis(ethyl 4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate);bis(3-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile)

bis(ethyl 4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate);bis(3-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile) (PubChem CID 167546461) has the molecular formula C86H80N20O14S4 and a molecular weight of 1745.98 g/mol. Its IUPAC name is bis(ethyl 4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate);bis(3-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile).

Molecular Properties

• Compound Name: bis(ethyl 4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate);bis(3-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile)
• PubChem CID: 167546461
• Molecular Formula: C86H80N20O14S4
• Molecular Weight: 1745.98 g/mol
• Exact Mass: 1744.50
• IUPAC Name: bis(ethyl 4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate);bis(3-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile)
• SMILES: CCOC(=O)c1cnc2[nH]ccc2c1NC1CC(CS(=O)(=O)c2cc(C#N)ccn2)C1.CCOC(=O)c1cnc2[nH]ccc2c1NC1CC(CS(=O)(=O)c2cc(C#N)ccn2)C1.N#Cc1cccc(S(=O)(=O)CC2CC(Nc3c(-c4ncco4)cnc4[nH]ccc34)C2)c1.N#Cc1cccc(S(=O)(=O)CC2CC(Nc3c(-c4ncco4)cnc4[nH]ccc34)C2)c1
• InChI: InChI=1S/2C22H19N5O3S.2C21H21N5O4S/c2*23-11-14-2-1-3-17(10-14)31(28,29)13-15-8-16(9-15)27-20-18-4-5-24-21(18)26-12-19(20)22-25-6-7-30-22;2*1-2-30-21(27)17-11-25-20-16(4-6-24-20)19(17)26-15-7-14(8-15)12-31(28,29)18-9-13(10-22)3-5-23-18/h2*1-7,10,12,15-16H,8-9,13H2,(H2,24,26,27);2*3-6,9,11,14-15H,2,7-8,12H2,1H3,(H2,24,25,26)
• InChIKey: BVUQITWLDAKIFX-UHFFFAOYSA-N
• XLogP: 12.85
• TPSA: 525.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 26
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1745.98
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of bis(ethyl 4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate);bis(3-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile)?

The IUPAC name of bis(ethyl 4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate);bis(3-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile) (CID 167546461) is bis(ethyl 4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate);bis(3-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile).

What is the SMILES notation for bis(ethyl 4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate);bis(3-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile)?

The canonical SMILES for bis(ethyl 4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate);bis(3-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile) is CCOC(=O)c1cnc2[nH]ccc2c1NC1CC(CS(=O)(=O)c2cc(C#N)ccn2)C1.CCOC(=O)c1cnc2[nH]ccc2c1NC1CC(CS(=O)(=O)c2cc(C#N)ccn2)C1.N#Cc1cccc(S(=O)(=O)CC2CC(Nc3c(-c4ncco4)cnc4[nH]ccc34)C2)c1.N#Cc1cccc(S(=O)(=O)CC2CC(Nc3c(-c4ncco4)cnc4[nH]ccc34)C2)c1.

What is the InChIKey of bis(ethyl 4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate);bis(3-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile)?

The InChIKey is BVUQITWLDAKIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H19N5O3S.2C21H21N5O4S/c2*23-11-14-2-1-3-17(10-14)31(28,29)13-15-8-16(9-15)27-20-18-4-5-24-21(18)26-12-19(20)22-25-6-7-30-22;2*1-2-30-21(27)17-11-25-20-16(4-6-24-20)19(17)26-15-7-14(8-15)12-31(28,29)18-9-13(10-22)3-5-23-18/h2*1-7,10,12,15-16H,8-9,13H2,(H2,24,26,27);2*3-6,9,11,14-15H,2,7-8,12H2,1H3,(H2,24,25,26).

What are the key properties of bis(ethyl 4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate);bis(3-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile)?

bis(ethyl 4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate);bis(3-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile) has a molecular weight of 1745.98 g/mol, XLogP of 12.85, 26 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for bis(ethyl 4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate);bis(3-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile) is sourced from PubChem (CID 167546461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).