N-[3-[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S,5S)-5-(methylamino)-2-(oxan-4-yl)-4-oxohexanoyl]-1,3-dihydroisoindol-5-yl]-2-oxopropyl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-2H-indole-3-carboxamide;hydrochloride

C60H74ClF3N8O8 — CID 169430468

About N-[3-[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S,5S)-5-(methylamino)-2-(oxan-4-yl)-4-oxohexanoyl]-1,3-dihydroisoindol-5-yl]-2-oxopropyl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-2H-indole-3-carboxamide;hydrochloride

N-[3-[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S,5S)-5-(methylamino)-2-(oxan-4-yl)-4-oxohexanoyl]-1,3-dihydroisoindol-5-yl]-2-oxopropyl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-2H-indole-3-carboxamide;hydrochloride (PubChem CID 169430468) has the molecular formula C60H74ClF3N8O8 and a molecular weight of 1127.75 g/mol. Its IUPAC name is N-[3-[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S,5S)-5-(methylamino)-2-(oxan-4-yl)-4-oxohexanoyl]-1,3-dihydroisoindol-5-yl]-2-oxopropyl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-2H-indole-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S,5S)-5-(methylamino)-2-(oxan-4-yl)-4-oxohexanoyl]-1,3-dihydroisoindol-5-yl]-2-oxopropyl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-2H-indole-3-carboxamide;hydrochloride
• PubChem CID: 169430468
• Molecular Formula: C60H74ClF3N8O8
• Molecular Weight: 1127.75 g/mol
• Exact Mass: 1126.53
• IUPAC Name: N-[3-[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S,5S)-5-(methylamino)-2-(oxan-4-yl)-4-oxohexanoyl]-1,3-dihydroisoindol-5-yl]-2-oxopropyl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-2H-indole-3-carboxamide;hydrochloride
• SMILES: CN[C@@H](C)C(=O)C[C@H](C(=O)N1Cc2ccc(CC(=O)CNC(=O)C3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc43)cc2[C@H]1C(=O)Nc1c(F)cccc1F)C1CCOCC1.Cl
• InChI: InChI=1S/C60H73F3N8O8.ClH/c1-36-30-69(45(28-65-36)32-68-19-22-79-34-37(68)2)33-54(74)71-35-60(4,49-16-12-40(26-52(49)71)23-39-10-14-44(61)15-11-39)59(77)66-29-46(72)24-41-9-13-43-31-70(56(47(43)25-41)57(75)67-55-50(62)7-6-8-51(55)63)58(76)48(27-53(73)38(3)64-5)42-17-20-78-21-18-42;/h6-16,25-26,36-38,42,45,48,56,64-65H,17-24,27-35H2,1-5H3,(H,66,77)(H,67,75);1H/t36-,37-,38+,45-,48+,56+,60?;/m1./s1
• InChIKey: WBRFGNGCNVDERE-CUKKLLPJSA-N
• XLogP: 5.66
• TPSA: 181.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.75
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S,5S)-5-(methylamino)-2-(oxan-4-yl)-4-oxohexanoyl]-1,3-dihydroisoindol-5-yl]-2-oxopropyl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-2H-indole-3-carboxamide;hydrochloride?

The IUPAC name of N-[3-[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S,5S)-5-(methylamino)-2-(oxan-4-yl)-4-oxohexanoyl]-1,3-dihydroisoindol-5-yl]-2-oxopropyl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-2H-indole-3-carboxamide;hydrochloride (CID 169430468) is N-[3-[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S,5S)-5-(methylamino)-2-(oxan-4-yl)-4-oxohexanoyl]-1,3-dihydroisoindol-5-yl]-2-oxopropyl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-2H-indole-3-carboxamide;hydrochloride.

What is the SMILES notation for N-[3-[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S,5S)-5-(methylamino)-2-(oxan-4-yl)-4-oxohexanoyl]-1,3-dihydroisoindol-5-yl]-2-oxopropyl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-2H-indole-3-carboxamide;hydrochloride?

The canonical SMILES for N-[3-[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S,5S)-5-(methylamino)-2-(oxan-4-yl)-4-oxohexanoyl]-1,3-dihydroisoindol-5-yl]-2-oxopropyl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-2H-indole-3-carboxamide;hydrochloride is CN[C@@H](C)C(=O)C[C@H](C(=O)N1Cc2ccc(CC(=O)CNC(=O)C3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc43)cc2[C@H]1C(=O)Nc1c(F)cccc1F)C1CCOCC1.Cl.

What is the InChIKey of N-[3-[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S,5S)-5-(methylamino)-2-(oxan-4-yl)-4-oxohexanoyl]-1,3-dihydroisoindol-5-yl]-2-oxopropyl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-2H-indole-3-carboxamide;hydrochloride?

The InChIKey is WBRFGNGCNVDERE-CUKKLLPJSA-N. The full InChI is InChI=1S/C60H73F3N8O8.ClH/c1-36-30-69(45(28-65-36)32-68-19-22-79-34-37(68)2)33-54(74)71-35-60(4,49-16-12-40(26-52(49)71)23-39-10-14-44(61)15-11-39)59(77)66-29-46(72)24-41-9-13-43-31-70(56(47(43)25-41)57(75)67-55-50(62)7-6-8-51(55)63)58(76)48(27-53(73)38(3)64-5)42-17-20-78-21-18-42;/h6-16,25-26,36-38,42,45,48,56,64-65H,17-24,27-35H2,1-5H3,(H,66,77)(H,67,75);1H/t36-,37-,38+,45-,48+,56+,60?;/m1./s1.

What are the key properties of N-[3-[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S,5S)-5-(methylamino)-2-(oxan-4-yl)-4-oxohexanoyl]-1,3-dihydroisoindol-5-yl]-2-oxopropyl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-2H-indole-3-carboxamide;hydrochloride?

N-[3-[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S,5S)-5-(methylamino)-2-(oxan-4-yl)-4-oxohexanoyl]-1,3-dihydroisoindol-5-yl]-2-oxopropyl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-2H-indole-3-carboxamide;hydrochloride has a molecular weight of 1127.75 g/mol, XLogP of 5.66, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S,5S)-5-(methylamino)-2-(oxan-4-yl)-4-oxohexanoyl]-1,3-dihydroisoindol-5-yl]-2-oxopropyl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-2H-indole-3-carboxamide;hydrochloride is sourced from PubChem (CID 169430468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).