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]morpholine-2-carbonyl]amino]cyclohexyl]morpholine-2-carboxamide

C64H86F2N12O8 — CID 170342999

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]morpholine-2-carbonyl]amino]cyclohexyl]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]morpholine-2-carbonyl]amino]cyclohexyl]morpholine-2-carboxamide (PubChem CID 170342999) has the molecular formula C64H86F2N12O8 and a molecular weight of 1189.46 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]morpholine-2-carbonyl]amino]cyclohexyl]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]morpholine-2-carbonyl]amino]cyclohexyl]morpholine-2-carboxamide
• PubChem CID: 170342999
• Molecular Formula: C64H86F2N12O8
• Molecular Weight: 1189.46 g/mol
• Exact Mass: 1188.67
• 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]morpholine-2-carbonyl]amino]cyclohexyl]morpholine-2-carboxamide
• SMILES: C[C@@H]1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCOC(C(=O)NC3CCC(NC(=O)C4CN(C[C@H]5CN[C@H](C)CN5CC(=O)N5CC(C)(C)c6[nH]c(=O)c(Cc7ccc(F)cc7)cc65)CCO4)CC3)C2)CN1
• InChI: InChI=1S/C64H86F2N12O8/c1-39-29-75(35-55(79)77-37-63(3,4)57-51(77)25-43(59(81)71-57)23-41-7-11-45(65)12-8-41)49(27-67-39)31-73-19-21-85-53(33-73)61(83)69-47-15-17-48(18-16-47)70-62(84)54-34-74(20-22-86-54)32-50-28-68-40(2)30-76(50)36-56(80)78-38-64(5,6)58-52(78)26-44(60(82)72-58)24-42-9-13-46(66)14-10-42/h7-14,25-26,39-40,47-50,53-54,67-68H,15-24,27-38H2,1-6H3,(H,69,83)(H,70,84)(H,71,81)(H,72,82)/t39-,40-,47?,48?,49-,50-,53?,54?/m1/s1
• InChIKey: NTHJNZUIJCNAHJ-UDZRRZPSSA-N
• XLogP: 2.74
• TPSA: 220.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1189.46
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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]morpholine-2-carbonyl]amino]cyclohexyl]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]morpholine-2-carbonyl]amino]cyclohexyl]morpholine-2-carboxamide (CID 170342999) 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]morpholine-2-carbonyl]amino]cyclohexyl]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]morpholine-2-carbonyl]amino]cyclohexyl]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]morpholine-2-carbonyl]amino]cyclohexyl]morpholine-2-carboxamide is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCOC(C(=O)NC3CCC(NC(=O)C4CN(C[C@H]5CN[C@H](C)CN5CC(=O)N5CC(C)(C)c6[nH]c(=O)c(Cc7ccc(F)cc7)cc65)CCO4)CC3)C2)CN1.

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]morpholine-2-carbonyl]amino]cyclohexyl]morpholine-2-carboxamide?

The InChIKey is NTHJNZUIJCNAHJ-UDZRRZPSSA-N. The full InChI is InChI=1S/C64H86F2N12O8/c1-39-29-75(35-55(79)77-37-63(3,4)57-51(77)25-43(59(81)71-57)23-41-7-11-45(65)12-8-41)49(27-67-39)31-73-19-21-85-53(33-73)61(83)69-47-15-17-48(18-16-47)70-62(84)54-34-74(20-22-86-54)32-50-28-68-40(2)30-76(50)36-56(80)78-38-64(5,6)58-52(78)26-44(60(82)72-58)24-42-9-13-46(66)14-10-42/h7-14,25-26,39-40,47-50,53-54,67-68H,15-24,27-38H2,1-6H3,(H,69,83)(H,70,84)(H,71,81)(H,72,82)/t39-,40-,47?,48?,49-,50-,53?,54?/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]morpholine-2-carbonyl]amino]cyclohexyl]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]morpholine-2-carbonyl]amino]cyclohexyl]morpholine-2-carboxamide has a molecular weight of 1189.46 g/mol, XLogP of 2.74, 16 rotatable bonds, 6 hydrogen bond donors, and 14 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]morpholine-2-carbonyl]amino]cyclohexyl]morpholine-2-carboxamide is sourced from PubChem (CID 170342999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).