3,3-difluoro-1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;(5R)-3-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methyl-1,3-oxazolidin-2-one;7-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-2-oxa-7-azaspiro[3.4]octan-6-one

C118H144F6N20O10 — CID 159757980

About 3,3-difluoro-1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;(5R)-3-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methyl-1,3-oxazolidin-2-one;7-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-2-oxa-7-azaspiro[3.4]octan-6-one

3,3-difluoro-1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;(5R)-3-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methyl-1,3-oxazolidin-2-one;7-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-2-oxa-7-azaspiro[3.4]octan-6-one (PubChem CID 159757980) has the molecular formula C118H144F6N20O10 and a molecular weight of 2116.57 g/mol. Its IUPAC name is 3,3-difluoro-1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;(5R)-3-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methyl-1,3-oxazolidin-2-one;7-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-2-oxa-7-azaspiro[3.4]octan-6-one.

Molecular Properties

• Compound Name: 3,3-difluoro-1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;(5R)-3-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methyl-1,3-oxazolidin-2-one;7-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-2-oxa-7-azaspiro[3.4]octan-6-one
• PubChem CID: 159757980
• Molecular Formula: C118H144F6N20O10
• Molecular Weight: 2116.57 g/mol
• Exact Mass: 2115.13
• IUPAC Name: 3,3-difluoro-1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;(5R)-3-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methyl-1,3-oxazolidin-2-one;7-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-2-oxa-7-azaspiro[3.4]octan-6-one
• SMILES: C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2CC3(COC3)CC2=O)CN1.C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCC(F)(F)C2=O)CN1.C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2C[C@@H](C)OC2=O)CN1.C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2Cc3ccccc3C2=O)CN1
• InChI: InChI=1S/C32H36FN5O2.C30H38FN5O3.C28H34F3N5O2.C28H36FN5O3/c1-21-16-36(26(15-34-21)18-37-17-24-6-4-5-7-27(24)31(37)40)19-29(39)38-20-32(2,3)30-28(38)13-23(14-35-30)12-22-8-10-25(33)11-9-22;1-20-13-34(24(12-32-20)14-35-17-30(10-26(35)37)18-39-19-30)15-27(38)36-16-29(2,3)28-25(36)9-22(11-33-28)8-21-4-6-23(31)7-5-21;1-18-14-35(22(13-32-18)15-34-9-8-28(30,31)26(34)38)16-24(37)36-17-27(2,3)25-23(36)11-20(12-33-25)10-19-4-6-21(29)7-5-19;1-18-13-32(23(12-30-18)15-33-14-19(2)37-27(33)36)16-25(35)34-17-28(3,4)26-24(34)10-21(11-31-26)9-20-5-7-22(29)8-6-20/h4-11,13-14,21,26,34H,12,15-20H2,1-3H3;4-7,9,11,20,24,32H,8,10,12-19H2,1-3H3;4-7,11-12,18,22,32H,8-10,13-17H2,1-3H3;5-8,10-11,18-19,23,30H,9,12-17H2,1-4H3/t21-,26-;20-,24-;18-,22-;18-,19-,23-/m1111/s1
• InChIKey: NEMYUTJLFFAKSR-IPEFKIGPSA-N
• XLogP: 12.01
• TPSA: 293.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2116.57
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;(5R)-3-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methyl-1,3-oxazolidin-2-one;7-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-2-oxa-7-azaspiro[3.4]octan-6-one?

The IUPAC name of 3,3-difluoro-1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;(5R)-3-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methyl-1,3-oxazolidin-2-one;7-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-2-oxa-7-azaspiro[3.4]octan-6-one (CID 159757980) is 3,3-difluoro-1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;(5R)-3-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methyl-1,3-oxazolidin-2-one;7-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-2-oxa-7-azaspiro[3.4]octan-6-one.

What is the SMILES notation for 3,3-difluoro-1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;(5R)-3-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methyl-1,3-oxazolidin-2-one;7-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-2-oxa-7-azaspiro[3.4]octan-6-one?

The canonical SMILES for 3,3-difluoro-1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;(5R)-3-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methyl-1,3-oxazolidin-2-one;7-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-2-oxa-7-azaspiro[3.4]octan-6-one is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2CC3(COC3)CC2=O)CN1.C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCC(F)(F)C2=O)CN1.C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2C[C@@H](C)OC2=O)CN1.C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2Cc3ccccc3C2=O)CN1.

What is the InChIKey of 3,3-difluoro-1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;(5R)-3-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methyl-1,3-oxazolidin-2-one;7-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-2-oxa-7-azaspiro[3.4]octan-6-one?

The InChIKey is NEMYUTJLFFAKSR-IPEFKIGPSA-N. The full InChI is InChI=1S/C32H36FN5O2.C30H38FN5O3.C28H34F3N5O2.C28H36FN5O3/c1-21-16-36(26(15-34-21)18-37-17-24-6-4-5-7-27(24)31(37)40)19-29(39)38-20-32(2,3)30-28(38)13-23(14-35-30)12-22-8-10-25(33)11-9-22;1-20-13-34(24(12-32-20)14-35-17-30(10-26(35)37)18-39-19-30)15-27(38)36-16-29(2,3)28-25(36)9-22(11-33-28)8-21-4-6-23(31)7-5-21;1-18-14-35(22(13-32-18)15-34-9-8-28(30,31)26(34)38)16-24(37)36-17-27(2,3)25-23(36)11-20(12-33-25)10-19-4-6-21(29)7-5-19;1-18-13-32(23(12-30-18)15-33-14-19(2)37-27(33)36)16-25(35)34-17-28(3,4)26-24(34)10-21(11-31-26)9-20-5-7-22(29)8-6-20/h4-11,13-14,21,26,34H,12,15-20H2,1-3H3;4-7,9,11,20,24,32H,8,10,12-19H2,1-3H3;4-7,11-12,18,22,32H,8-10,13-17H2,1-3H3;5-8,10-11,18-19,23,30H,9,12-17H2,1-4H3/t21-,26-;20-,24-;18-,22-;18-,19-,23-/m1111/s1.

What are the key properties of 3,3-difluoro-1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;(5R)-3-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methyl-1,3-oxazolidin-2-one;7-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-2-oxa-7-azaspiro[3.4]octan-6-one?

3,3-difluoro-1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;(5R)-3-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methyl-1,3-oxazolidin-2-one;7-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-2-oxa-7-azaspiro[3.4]octan-6-one has a molecular weight of 2116.57 g/mol, XLogP of 12.01, 24 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-difluoro-1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;(5R)-3-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methyl-1,3-oxazolidin-2-one;7-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-2-oxa-7-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 159757980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).