tert-butyl 4-[4-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

C116H114F8N20O12S3 — CID 160817055

About tert-butyl 4-[4-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

tert-butyl 4-[4-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 160817055) has the molecular formula C116H114F8N20O12S3 and a molecular weight of 2228.50 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 160817055
• Molecular Formula: C116H114F8N20O12S3
• Molecular Weight: 2228.50 g/mol
• Exact Mass: 2226.80
• IUPAC Name: tert-butyl 4-[4-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cnn(C4CCN(C)CC4)c3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cnn(C4CCN(C)CC4)c3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cnn(C4CCNCC4)c3)cc12
• InChI: InChI=1S/C34H35F2N5O5S.C30H29F2N5O3S.C29H27F2N5O3S.C23H23F2N5O/c1-21-6-8-26(9-7-21)47(43,44)41-20-29(27-15-24(35)16-30(36)31(27)45-5)28-14-22(17-37-32(28)41)23-18-38-40(19-23)25-10-12-39(13-11-25)33(42)46-34(2,3)4;1-19-4-6-24(7-5-19)41(38,39)37-18-27(25-13-22(31)14-28(32)29(25)40-3)26-12-20(15-33-30(26)37)21-16-34-36(17-21)23-8-10-35(2)11-9-23;1-18-3-5-23(6-4-18)40(37,38)36-17-26(24-12-21(30)13-27(31)28(24)39-2)25-11-19(14-33-29(25)36)20-15-34-35(16-20)22-7-9-32-10-8-22;1-29-5-3-17(4-6-29)30-13-15(11-28-30)14-7-19-20(12-27-23(19)26-10-14)18-8-16(24)9-21(25)22(18)31-2/h6-9,14-20,25H,10-13H2,1-5H3;4-7,12-18,23H,8-11H2,1-3H3;3-6,11-17,22,32H,7-10H2,1-2H3;7-13,17H,3-6H2,1-2H3,(H,26,27)
• InChIKey: SFAPPRMALMZCSS-UHFFFAOYSA-N
• XLogP: 22.61
• TPSA: 340.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2228.50
LogP ≤ 5	22.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of tert-butyl 4-[4-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (CID 160817055) is tert-butyl 4-[4-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for tert-butyl 4-[4-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for tert-butyl 4-[4-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cnn(C4CCN(C)CC4)c3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cnn(C4CCN(C)CC4)c3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cnn(C4CCNCC4)c3)cc12.

What is the InChIKey of tert-butyl 4-[4-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is SFAPPRMALMZCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F2N5O5S.C30H29F2N5O3S.C29H27F2N5O3S.C23H23F2N5O/c1-21-6-8-26(9-7-21)47(43,44)41-20-29(27-15-24(35)16-30(36)31(27)45-5)28-14-22(17-37-32(28)41)23-18-38-40(19-23)25-10-12-39(13-11-25)33(42)46-34(2,3)4;1-19-4-6-24(7-5-19)41(38,39)37-18-27(25-13-22(31)14-28(32)29(25)40-3)26-12-20(15-33-30(26)37)21-16-34-36(17-21)23-8-10-35(2)11-9-23;1-18-3-5-23(6-4-18)40(37,38)36-17-26(24-12-21(30)13-27(31)28(24)39-2)25-11-19(14-33-29(25)36)20-15-34-35(16-20)22-7-9-32-10-8-22;1-29-5-3-17(4-6-29)30-13-15(11-28-30)14-7-19-20(12-27-23(19)26-10-14)18-8-16(24)9-21(25)22(18)31-2/h6-9,14-20,25H,10-13H2,1-5H3;4-7,12-18,23H,8-11H2,1-3H3;3-6,11-17,22,32H,7-10H2,1-2H3;7-13,17H,3-6H2,1-2H3,(H,26,27).

What are the key properties of tert-butyl 4-[4-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?

tert-butyl 4-[4-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 2228.50 g/mol, XLogP of 22.61, 22 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 160817055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).