1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperazin-1-yl]ethanone;bis(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]-2-methylpiperidin-4-one)

C89H117F6N15O5 — CID 159206607

About 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperazin-1-yl]ethanone;bis(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]-2-methylpiperidin-4-one)

1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperazin-1-yl]ethanone;bis(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]-2-methylpiperidin-4-one) (PubChem CID 159206607) has the molecular formula C89H117F6N15O5 and a molecular weight of 1591.00 g/mol. Its IUPAC name is 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperazin-1-yl]ethanone;bis(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]-2-methylpiperidin-4-one).

Molecular Properties

• Compound Name: 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperazin-1-yl]ethanone;bis(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]-2-methylpiperidin-4-one)
• PubChem CID: 159206607
• Molecular Formula: C89H117F6N15O5
• Molecular Weight: 1591.00 g/mol
• Exact Mass: 1589.93
• IUPAC Name: 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperazin-1-yl]ethanone;bis(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]-2-methylpiperidin-4-one)
• SMILES: CC1CC(=O)CCN1C[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ncc(Cc3ccc(F)cc3)cc21.CC1CC(=O)CCN1C[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ncc(Cc3ccc(F)cc3)cc21.C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCC[C@@H]2C(F)(F)F)CN1
• InChI: InChI=1S/2C30H40FN5O2.C29H37F4N5O/c2*1-20-16-35(25(15-32-20)17-34-10-9-26(37)11-21(34)2)18-28(38)36-19-30(3,4)29-27(36)13-23(14-33-29)12-22-5-7-24(31)8-6-22;1-19-15-37(23(14-34-19)16-36-10-4-5-25(36)29(31,32)33)17-26(39)38-18-28(2,3)27-24(38)12-21(13-35-27)11-20-6-8-22(30)9-7-20/h2*5-8,13-14,20-21,25,32H,9-12,15-19H2,1-4H3;6-9,12-13,19,23,25,34H,4-5,10-11,14-18H2,1-3H3/t2*20-,21?,25-;19-,23-,25-/m111/s1
• InChIKey: KPYRZKSFWOUGMG-HTKFFXGKSA-N
• XLogP: 10.43
• TPSA: 189.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1591.00
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperazin-1-yl]ethanone;bis(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]-2-methylpiperidin-4-one)?

The IUPAC name of 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperazin-1-yl]ethanone;bis(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]-2-methylpiperidin-4-one) (CID 159206607) is 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperazin-1-yl]ethanone;bis(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]-2-methylpiperidin-4-one).

What is the SMILES notation for 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperazin-1-yl]ethanone;bis(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]-2-methylpiperidin-4-one)?

The canonical SMILES for 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperazin-1-yl]ethanone;bis(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]-2-methylpiperidin-4-one) is CC1CC(=O)CCN1C[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ncc(Cc3ccc(F)cc3)cc21.CC1CC(=O)CCN1C[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ncc(Cc3ccc(F)cc3)cc21.C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCC[C@@H]2C(F)(F)F)CN1.

What is the InChIKey of 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperazin-1-yl]ethanone;bis(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]-2-methylpiperidin-4-one)?

The InChIKey is KPYRZKSFWOUGMG-HTKFFXGKSA-N. The full InChI is InChI=1S/2C30H40FN5O2.C29H37F4N5O/c2*1-20-16-35(25(15-32-20)17-34-10-9-26(37)11-21(34)2)18-28(38)36-19-30(3,4)29-27(36)13-23(14-33-29)12-22-5-7-24(31)8-6-22;1-19-15-37(23(14-34-19)16-36-10-4-5-25(36)29(31,32)33)17-26(39)38-18-28(2,3)27-24(38)12-21(13-35-27)11-20-6-8-22(30)9-7-20/h2*5-8,13-14,20-21,25,32H,9-12,15-19H2,1-4H3;6-9,12-13,19,23,25,34H,4-5,10-11,14-18H2,1-3H3/t2*20-,21?,25-;19-,23-,25-/m111/s1.

What are the key properties of 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperazin-1-yl]ethanone;bis(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]-2-methylpiperidin-4-one)?

1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperazin-1-yl]ethanone;bis(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]-2-methylpiperidin-4-one) has a molecular weight of 1591.00 g/mol, XLogP of 10.43, 18 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperazin-1-yl]ethanone;bis(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]-2-methylpiperidin-4-one) is sourced from PubChem (CID 159206607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).