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]-N-[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]morpholine-2-carboxamide

C62H84F2N12O7 — CID 170342906

About 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]-N-[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]morpholine-2-carboxamide

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]-N-[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]morpholine-2-carboxamide (PubChem CID 170342906) has the molecular formula C62H84F2N12O7 and a molecular weight of 1147.43 g/mol. Its IUPAC name is 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]-N-[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]morpholine-2-carboxamide.

Molecular Properties

• Compound Name: 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]-N-[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]morpholine-2-carboxamide
• PubChem CID: 170342906
• Molecular Formula: C62H84F2N12O7
• Molecular Weight: 1147.43 g/mol
• Exact Mass: 1146.66
• IUPAC Name: 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]-N-[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]morpholine-2-carboxamide
• SMILES: CC1CN(C(=O)CCCNC(=O)C2CN(C[C@H]3CN[C@H](C)CN3CC(=O)N3CC(C)(C)c4[nH]c(=O)c(Cc5ccc(F)cc5)cc43)CCO2)CCN1C[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2[nH]c(=O)c(Cc3ccc(F)cc3)cc21
• InChI: InChI=1S/C62H84F2N12O7/c1-39-29-73(35-54(78)75-37-61(4,5)56-50(75)25-44(58(80)68-56)23-42-10-14-46(63)15-11-42)48(27-66-39)32-70-21-22-83-52(34-70)60(82)65-18-8-9-53(77)72-20-19-71(41(3)31-72)33-49-28-67-40(2)30-74(49)36-55(79)76-38-62(6,7)57-51(76)26-45(59(81)69-57)24-43-12-16-47(64)17-13-43/h10-17,25-26,39-41,48-49,52,66-67H,8-9,18-24,27-38H2,1-7H3,(H,65,82)(H,68,80)(H,69,81)/t39-,40-,41?,48-,49-,52?/m1/s1
• InChIKey: QYCXIAFJNYULJD-VUTVXVGOSA-N
• XLogP: 2.93
• TPSA: 202.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1147.43
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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]-N-[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]morpholine-2-carboxamide?

The IUPAC name of 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]-N-[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]morpholine-2-carboxamide (CID 170342906) is 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]-N-[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]morpholine-2-carboxamide.

What is the SMILES notation for 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]-N-[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]morpholine-2-carboxamide?

The canonical SMILES for 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]-N-[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]morpholine-2-carboxamide is CC1CN(C(=O)CCCNC(=O)C2CN(C[C@H]3CN[C@H](C)CN3CC(=O)N3CC(C)(C)c4[nH]c(=O)c(Cc5ccc(F)cc5)cc43)CCO2)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 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]-N-[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]morpholine-2-carboxamide?

The InChIKey is QYCXIAFJNYULJD-VUTVXVGOSA-N. The full InChI is InChI=1S/C62H84F2N12O7/c1-39-29-73(35-54(78)75-37-61(4,5)56-50(75)25-44(58(80)68-56)23-42-10-14-46(63)15-11-42)48(27-66-39)32-70-21-22-83-52(34-70)60(82)65-18-8-9-53(77)72-20-19-71(41(3)31-72)33-49-28-67-40(2)30-74(49)36-55(79)76-38-62(6,7)57-51(76)26-45(59(81)69-57)24-43-12-16-47(64)17-13-43/h10-17,25-26,39-41,48-49,52,66-67H,8-9,18-24,27-38H2,1-7H3,(H,65,82)(H,68,80)(H,69,81)/t39-,40-,41?,48-,49-,52?/m1/s1.

What are the key properties of 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]-N-[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]morpholine-2-carboxamide?

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]-N-[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]morpholine-2-carboxamide has a molecular weight of 1147.43 g/mol, XLogP of 2.93, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-N-[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]morpholine-2-carboxamide is sourced from PubChem (CID 170342906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).