2-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;2-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;(4S)-1-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one;2-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one

C₁₂₂H₁₅₇F₄N₂₁O₈ — CID 157460534

About 2-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;2-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;(4S)-1-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one;2-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one

2-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;2-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;(4S)-1-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one;2-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 157460534) has the molecular formula C₁₂₂H₁₅₇F₄N₂₁O₈ and a molecular weight of 2121.73 g/mol. Its IUPAC name is 2-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;2-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;(4S)-1-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one;2-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

• Compound Name: 2-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;2-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;(4S)-1-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one;2-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
• PubChem CID: 157460534
• Molecular Formula: C₁₂₂H₁₅₇F₄N₂₁O₈
• Molecular Weight: 2121.73 g/mol
• Exact Mass: 2120.25
• IUPAC Name: 2-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;2-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;(4S)-1-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one;2-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
• SMILES: CCCC(C)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1C[C@@H](C)CC1=O.CCCC(C)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1Cc2ccncc2C1=O.Cc1cc(F)ccc1Cc1cc2c(cn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1Cc2ccccc2C1=O.Cc1cc(F)ccc1Cc1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1Cc3ccccc3C1=O)CC2(C)C
• InChI: InChI=1S/2C33H38FN5O2.C29H39FN6O2.C27H42FN5O2/c1-21-11-26(34)10-9-24(21)12-23-13-29-31(36-14-23)33(3,4)20-39(29)30(40)19-37-16-22(2)35-15-27(37)18-38-17-25-7-5-6-8-28(25)32(38)41;1-21-11-25(34)10-9-23(21)12-26-13-30-29(15-36-26)33(3,4)20-39(30)31(40)19-37-16-22(2)35-14-27(37)18-38-17-24-7-5-6-8-28(24)32(38)41;1-6-8-29(5,30)25-10-24-23(13-33-25)28(3,4)18-36(24)26(37)17-34-14-19(2)32-11-21(34)16-35-15-20-7-9-31-12-22(20)27(35)38;1-7-8-27(6,28)23-10-22-21(12-30-23)26(4,5)17-33(22)25(35)16-31-14-19(3)29-11-20(31)15-32-13-18(2)9-24(32)34/h5-11,13-14,22,27,35H,12,15-20H2,1-4H3;5-11,13,15,22,27,35H,12,14,16-20H2,1-4H3;7,9-10,12-13,19,21,32H,6,8,11,14-18H2,1-5H3;10,12,18-20,29H,7-9,11,13-17H2,1-6H3/t2*22-,27-;19-,21-,29?;18-,19+,20+,27?/m1110/s1
• InChIKey: BTWHJKGXTGYENK-YPCGJBLMSA-N
• XLogP: 14.75
• TPSA: 288.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2121.73
LogP ≤ 5	14.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;2-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;(4S)-1-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one;2-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one?

The IUPAC name of 2-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;2-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;(4S)-1-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one;2-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one (CID 157460534) is 2-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;2-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;(4S)-1-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one;2-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one.

What is the SMILES notation for 2-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;2-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;(4S)-1-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one;2-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one?

The canonical SMILES for 2-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;2-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;(4S)-1-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one;2-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one is CCCC(C)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1C[C@@H](C)CC1=O.CCCC(C)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1Cc2ccncc2C1=O.Cc1cc(F)ccc1Cc1cc2c(cn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1Cc2ccccc2C1=O.Cc1cc(F)ccc1Cc1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1Cc3ccccc3C1=O)CC2(C)C.

What is the InChIKey of 2-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;2-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;(4S)-1-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one;2-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one?

The InChIKey is BTWHJKGXTGYENK-YPCGJBLMSA-N. The full InChI is InChI=1S/2C33H38FN5O2.C29H39FN6O2.C27H42FN5O2/c1-21-11-26(34)10-9-24(21)12-23-13-29-31(36-14-23)33(3,4)20-39(29)30(40)19-37-16-22(2)35-15-27(37)18-38-17-25-7-5-6-8-28(25)32(38)41;1-21-11-25(34)10-9-23(21)12-26-13-30-29(15-36-26)33(3,4)20-39(30)31(40)19-37-16-22(2)35-14-27(37)18-38-17-24-7-5-6-8-28(24)32(38)41;1-6-8-29(5,30)25-10-24-23(13-33-25)28(3,4)18-36(24)26(37)17-34-14-19(2)32-11-21(34)16-35-15-20-7-9-31-12-22(20)27(35)38;1-7-8-27(6,28)23-10-22-21(12-30-23)26(4,5)17-33(22)25(35)16-31-14-19(3)29-11-20(31)15-32-13-18(2)9-24(32)34/h5-11,13-14,22,27,35H,12,15-20H2,1-4H3;5-11,13,15,22,27,35H,12,14,16-20H2,1-4H3;7,9-10,12-13,19,21,32H,6,8,11,14-18H2,1-5H3;10,12,18-20,29H,7-9,11,13-17H2,1-6H3/t2*22-,27-;19-,21-,29?;18-,19+,20+,27?/m1110/s1.

What are the key properties of 2-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;2-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;(4S)-1-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one;2-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one?

2-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;2-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;(4S)-1-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one;2-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 2121.73 g/mol, XLogP of 14.75, 26 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;2-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one;(4S)-1-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one;2-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 157460534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157460534 — identifiers, structure, computed properties (public domain)

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