4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carbonitrile;N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]methyl]pyridine-3-carboxamide

C87H60F6N18O11S2 — CID 158154487

About 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carbonitrile;N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]methyl]pyridine-3-carboxamide

4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carbonitrile;N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]methyl]pyridine-3-carboxamide (PubChem CID 158154487) has the molecular formula C87H60F6N18O11S2 and a molecular weight of 1711.67 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carbonitrile;N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carbonitrile;N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]methyl]pyridine-3-carboxamide
• PubChem CID: 158154487
• Molecular Formula: C87H60F6N18O11S2
• Molecular Weight: 1711.67 g/mol
• Exact Mass: 1710.40
• IUPAC Name: 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carbonitrile;N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]methyl]pyridine-3-carboxamide
• SMILES: N#Cc1nccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)n1.O=C(NCc1nccc(-c2c[nH]c3ncccc23)n1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(NCc1nccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)n1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(O)c1cccn(Cc2ccc(F)c(F)c2)c1=O
• InChI: InChI=1S/C31H22F2N6O4S.C25H18F2N6O2.C18H11N5O2S.C13H9F2NO3/c32-25-11-10-20(16-26(25)33)18-38-15-5-9-23(31(38)41)30(40)36-17-28-34-14-12-27(37-28)24-19-39(29-22(24)8-4-13-35-29)44(42,43)21-6-2-1-3-7-21;26-19-6-5-15(11-20(19)27)14-33-10-2-4-17(25(33)35)24(34)31-13-22-28-9-7-21(32-22)18-12-30-23-16(18)3-1-8-29-23;19-11-17-20-10-8-16(22-17)15-12-23(18-14(15)7-4-9-21-18)26(24,25)13-5-2-1-3-6-13;14-10-4-3-8(6-11(10)15)7-16-5-1-2-9(12(16)17)13(18)19/h1-16,19H,17-18H2,(H,36,40);1-12H,13-14H2,(H,29,30)(H,31,34);1-10,12H;1-6H,7H2,(H,18,19)
• InChIKey: FVMXXIYQRWUSLW-UHFFFAOYSA-N
• XLogP: 12.06
• TPSA: 395.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1711.67
LogP ≤ 5	12.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carbonitrile;N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]methyl]pyridine-3-carboxamide?

The IUPAC name of 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carbonitrile;N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]methyl]pyridine-3-carboxamide (CID 158154487) is 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carbonitrile;N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]methyl]pyridine-3-carboxamide.

What is the SMILES notation for 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carbonitrile;N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]methyl]pyridine-3-carboxamide?

The canonical SMILES for 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carbonitrile;N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]methyl]pyridine-3-carboxamide is N#Cc1nccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)n1.O=C(NCc1nccc(-c2c[nH]c3ncccc23)n1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(NCc1nccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)n1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(O)c1cccn(Cc2ccc(F)c(F)c2)c1=O.

What is the InChIKey of 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carbonitrile;N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]methyl]pyridine-3-carboxamide?

The InChIKey is FVMXXIYQRWUSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F2N6O4S.C25H18F2N6O2.C18H11N5O2S.C13H9F2NO3/c32-25-11-10-20(16-26(25)33)18-38-15-5-9-23(31(38)41)30(40)36-17-28-34-14-12-27(37-28)24-19-39(29-22(24)8-4-13-35-29)44(42,43)21-6-2-1-3-7-21;26-19-6-5-15(11-20(19)27)14-33-10-2-4-17(25(33)35)24(34)31-13-22-28-9-7-21(32-22)18-12-30-23-16(18)3-1-8-29-23;19-11-17-20-10-8-16(22-17)15-12-23(18-14(15)7-4-9-21-18)26(24,25)13-5-2-1-3-6-13;14-10-4-3-8(6-11(10)15)7-16-5-1-2-9(12(16)17)13(18)19/h1-16,19H,17-18H2,(H,36,40);1-12H,13-14H2,(H,29,30)(H,31,34);1-10,12H;1-6H,7H2,(H,18,19).

What are the key properties of 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carbonitrile;N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]methyl]pyridine-3-carboxamide?

4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carbonitrile;N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]methyl]pyridine-3-carboxamide has a molecular weight of 1711.67 g/mol, XLogP of 12.06, 20 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carbonitrile;N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 158154487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).