N-[(3S)-1-[[(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]piperidin-3-yl]-2-[4-[2-[[(3S)-1-[[(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]piperidin-3-yl]amino]-2-oxoethyl]phenyl]acetamide

C68H88F2N12O6 — CID 170342871

About N-[(3S)-1-[[(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]piperidin-3-yl]-2-[4-[2-[[(3S)-1-[[(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]piperidin-3-yl]amino]-2-oxoethyl]phenyl]acetamide

N-[(3S)-1-[[(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]piperidin-3-yl]-2-[4-[2-[[(3S)-1-[[(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]piperidin-3-yl]amino]-2-oxoethyl]phenyl]acetamide (PubChem CID 170342871) has the molecular formula C68H88F2N12O6 and a molecular weight of 1207.53 g/mol. Its IUPAC name is N-[(3S)-1-[[(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]piperidin-3-yl]-2-[4-[2-[[(3S)-1-[[(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]piperidin-3-yl]amino]-2-oxoethyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[[(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]piperidin-3-yl]-2-[4-[2-[[(3S)-1-[[(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]piperidin-3-yl]amino]-2-oxoethyl]phenyl]acetamide
• PubChem CID: 170342871
• Molecular Formula: C68H88F2N12O6
• Molecular Weight: 1207.53 g/mol
• Exact Mass: 1206.69
• IUPAC Name: N-[(3S)-1-[[(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]piperidin-3-yl]-2-[4-[2-[[(3S)-1-[[(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]piperidin-3-yl]amino]-2-oxoethyl]phenyl]acetamide
• SMILES: C[C@@H]1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCC[C@H](NC(=O)Cc3ccc(CC(=O)N[C@H]4CCCN(C[C@H]5CN[C@H](C)CN5CC(=O)N5CC(C)(C)c6[nH]c(=O)c(Cc7ccc(F)cc7)cc65)C4)cc3)C2)CN1
• InChI: InChI=1S/C68H88F2N12O6/c1-43-33-79(39-61(85)81-41-67(3,4)63-57(81)29-49(65(87)75-63)25-45-15-19-51(69)20-16-45)55(31-71-43)37-77-23-7-9-53(35-77)73-59(83)27-47-11-13-48(14-12-47)28-60(84)74-54-10-8-24-78(36-54)38-56-32-72-44(2)34-80(56)40-62(86)82-42-68(5,6)64-58(82)30-50(66(88)76-64)26-46-17-21-52(70)22-18-46/h11-22,29-30,43-44,53-56,71-72H,7-10,23-28,31-42H2,1-6H3,(H,73,83)(H,74,84)(H,75,87)(H,76,88)/t43-,44-,53+,54+,55-,56-/m1/s1
• InChIKey: CKWIDRQYHYODIK-YKHWROMPSA-N
• XLogP: 4.74
• TPSA: 201.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.53
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[[(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]piperidin-3-yl]-2-[4-[2-[[(3S)-1-[[(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]piperidin-3-yl]amino]-2-oxoethyl]phenyl]acetamide?

The IUPAC name of N-[(3S)-1-[[(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]piperidin-3-yl]-2-[4-[2-[[(3S)-1-[[(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]piperidin-3-yl]amino]-2-oxoethyl]phenyl]acetamide (CID 170342871) is N-[(3S)-1-[[(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]piperidin-3-yl]-2-[4-[2-[[(3S)-1-[[(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]piperidin-3-yl]amino]-2-oxoethyl]phenyl]acetamide.

What is the SMILES notation for N-[(3S)-1-[[(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]piperidin-3-yl]-2-[4-[2-[[(3S)-1-[[(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]piperidin-3-yl]amino]-2-oxoethyl]phenyl]acetamide?

The canonical SMILES for N-[(3S)-1-[[(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]piperidin-3-yl]-2-[4-[2-[[(3S)-1-[[(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]piperidin-3-yl]amino]-2-oxoethyl]phenyl]acetamide is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCC[C@H](NC(=O)Cc3ccc(CC(=O)N[C@H]4CCCN(C[C@H]5CN[C@H](C)CN5CC(=O)N5CC(C)(C)c6[nH]c(=O)c(Cc7ccc(F)cc7)cc65)C4)cc3)C2)CN1.

What is the InChIKey of N-[(3S)-1-[[(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]piperidin-3-yl]-2-[4-[2-[[(3S)-1-[[(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]piperidin-3-yl]amino]-2-oxoethyl]phenyl]acetamide?

The InChIKey is CKWIDRQYHYODIK-YKHWROMPSA-N. The full InChI is InChI=1S/C68H88F2N12O6/c1-43-33-79(39-61(85)81-41-67(3,4)63-57(81)29-49(65(87)75-63)25-45-15-19-51(69)20-16-45)55(31-71-43)37-77-23-7-9-53(35-77)73-59(83)27-47-11-13-48(14-12-47)28-60(84)74-54-10-8-24-78(36-54)38-56-32-72-44(2)34-80(56)40-62(86)82-42-68(5,6)64-58(82)30-50(66(88)76-64)26-46-17-21-52(70)22-18-46/h11-22,29-30,43-44,53-56,71-72H,7-10,23-28,31-42H2,1-6H3,(H,73,83)(H,74,84)(H,75,87)(H,76,88)/t43-,44-,53+,54+,55-,56-/m1/s1.

What are the key properties of N-[(3S)-1-[[(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]piperidin-3-yl]-2-[4-[2-[[(3S)-1-[[(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]piperidin-3-yl]amino]-2-oxoethyl]phenyl]acetamide?

N-[(3S)-1-[[(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]piperidin-3-yl]-2-[4-[2-[[(3S)-1-[[(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]piperidin-3-yl]amino]-2-oxoethyl]phenyl]acetamide has a molecular weight of 1207.53 g/mol, XLogP of 4.74, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[[(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]piperidin-3-yl]-2-[4-[2-[[(3S)-1-[[(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]piperidin-3-yl]amino]-2-oxoethyl]phenyl]acetamide is sourced from PubChem (CID 170342871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).