6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-[[4-[2-[1-[4-[4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]-4-oxobutyl]triazol-4-yl]ethyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one

C66H91F2N15O5 — CID 170342804

About 6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-[[4-[2-[1-[4-[4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]-4-oxobutyl]triazol-4-yl]ethyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one

6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-[[4-[2-[1-[4-[4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]-4-oxobutyl]triazol-4-yl]ethyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 170342804) has the molecular formula C66H91F2N15O5 and a molecular weight of 1212.55 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-[[4-[2-[1-[4-[4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]-4-oxobutyl]triazol-4-yl]ethyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

• Compound Name: 6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-[[4-[2-[1-[4-[4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]-4-oxobutyl]triazol-4-yl]ethyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one
• PubChem CID: 170342804
• Molecular Formula: C66H91F2N15O5
• Molecular Weight: 1212.55 g/mol
• Exact Mass: 1211.73
• IUPAC Name: 6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-[[4-[2-[1-[4-[4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]-4-oxobutyl]triazol-4-yl]ethyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one
• SMILES: CC1CN(CCc2cn(CCCC(=O)N3CCN(C[C@H]4CN[C@H](C)CN4CC(=O)N4CC(C)(C)c5[nH]c(=O)c(Cc6ccc(F)cc6)cc54)C(C)C3)nn2)CCN1C[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2[nH]c(=O)c(Cc3ccc(F)cc3)cc21
• InChI: InChI=1S/C66H91F2N15O5/c1-43-32-79(39-59(85)82-41-65(5,6)61-56(82)28-49(63(87)71-61)26-47-11-15-51(67)16-12-47)54(30-69-43)37-76-23-22-75(34-45(76)3)21-19-53-36-81(74-73-53)20-9-10-58(84)78-25-24-77(46(4)35-78)38-55-31-70-44(2)33-80(55)40-60(86)83-42-66(7,8)62-57(83)29-50(64(88)72-62)27-48-13-17-52(68)18-14-48/h11-18,28-29,36,43-46,54-55,69-70H,9-10,19-27,30-35,37-42H2,1-8H3,(H,71,87)(H,72,88)/t43-,44-,45?,46?,54-,55-/m1/s1
• InChIKey: UZMIPDVOAWRTQZ-JLWGBHJASA-N
• XLogP: 3.95
• TPSA: 197.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1212.55
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-[[4-[2-[1-[4-[4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]-4-oxobutyl]triazol-4-yl]ethyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one?

The IUPAC name of 6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-[[4-[2-[1-[4-[4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]-4-oxobutyl]triazol-4-yl]ethyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one (CID 170342804) is 6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-[[4-[2-[1-[4-[4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]-4-oxobutyl]triazol-4-yl]ethyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one.

What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-[[4-[2-[1-[4-[4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]-4-oxobutyl]triazol-4-yl]ethyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one?

The canonical SMILES for 6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-[[4-[2-[1-[4-[4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]-4-oxobutyl]triazol-4-yl]ethyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one is CC1CN(CCc2cn(CCCC(=O)N3CCN(C[C@H]4CN[C@H](C)CN4CC(=O)N4CC(C)(C)c5[nH]c(=O)c(Cc6ccc(F)cc6)cc54)C(C)C3)nn2)CCN1C[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2[nH]c(=O)c(Cc3ccc(F)cc3)cc21.

What is the InChIKey of 6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-[[4-[2-[1-[4-[4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]-4-oxobutyl]triazol-4-yl]ethyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one?

The InChIKey is UZMIPDVOAWRTQZ-JLWGBHJASA-N. The full InChI is InChI=1S/C66H91F2N15O5/c1-43-32-79(39-59(85)82-41-65(5,6)61-56(82)28-49(63(87)71-61)26-47-11-15-51(67)16-12-47)54(30-69-43)37-76-23-22-75(34-45(76)3)21-19-53-36-81(74-73-53)20-9-10-58(84)78-25-24-77(46(4)35-78)38-55-31-70-44(2)33-80(55)40-60(86)83-42-66(7,8)62-57(83)29-50(64(88)72-62)27-48-13-17-52(68)18-14-48/h11-18,28-29,36,43-46,54-55,69-70H,9-10,19-27,30-35,37-42H2,1-8H3,(H,71,87)(H,72,88)/t43-,44-,45?,46?,54-,55-/m1/s1.

What are the key properties of 6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-[[4-[2-[1-[4-[4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]-4-oxobutyl]triazol-4-yl]ethyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one?

6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-[[4-[2-[1-[4-[4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]-4-oxobutyl]triazol-4-yl]ethyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 1212.55 g/mol, XLogP of 3.95, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-[[4-[2-[1-[4-[4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]-4-oxobutyl]triazol-4-yl]ethyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 170342804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).