N-[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-indole-3-carboxamide

C52H60F3N9O7 — CID 139452341

About N-[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-indole-3-carboxamide

N-[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-indole-3-carboxamide (PubChem CID 139452341) has the molecular formula C52H60F3N9O7 and a molecular weight of 980.10 g/mol. Its IUPAC name is N-[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-indole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-indole-3-carboxamide
• PubChem CID: 139452341
• Molecular Formula: C52H60F3N9O7
• Molecular Weight: 980.10 g/mol
• Exact Mass: 979.46
• IUPAC Name: N-[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-indole-3-carboxamide
• SMILES: CN[C@@H](C)C(=O)NC(C(=O)N1Cc2ccc(NC(=O)CNC(=O)C3(C)CN(C(=O)CN4CCN[C@H](C)C4)c4cc(Cc5ccc(F)cc5)ccc43)cc2[C@H]1C(=O)Nc1c(F)cccc1F)C1CCOCC1
• InChI: InChI=1S/C52H60F3N9O7/c1-30-26-62(19-18-57-30)28-44(66)64-29-52(3,39-15-10-33(23-42(39)64)22-32-8-12-36(53)13-9-32)51(70)58-25-43(65)59-37-14-11-35-27-63(47(38(35)24-37)49(68)61-46-40(54)6-5-7-41(46)55)50(69)45(34-16-20-71-21-17-34)60-48(67)31(2)56-4/h5-15,23-24,30-31,34,45,47,56-57H,16-22,25-29H2,1-4H3,(H,58,70)(H,59,65)(H,60,67)(H,61,68)/t30-,31+,45?,47+,52?/m1/s1
• InChIKey: NWTHRSAPDNOKFL-LHTHVTMDSA-N
• XLogP: 3.89
• TPSA: 193.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.10
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-indole-3-carboxamide?

The IUPAC name of N-[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-indole-3-carboxamide (CID 139452341) is N-[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-indole-3-carboxamide.

What is the SMILES notation for N-[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-indole-3-carboxamide?

The canonical SMILES for N-[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-indole-3-carboxamide is CN[C@@H](C)C(=O)NC(C(=O)N1Cc2ccc(NC(=O)CNC(=O)C3(C)CN(C(=O)CN4CCN[C@H](C)C4)c4cc(Cc5ccc(F)cc5)ccc43)cc2[C@H]1C(=O)Nc1c(F)cccc1F)C1CCOCC1.

What is the InChIKey of N-[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-indole-3-carboxamide?

The InChIKey is NWTHRSAPDNOKFL-LHTHVTMDSA-N. The full InChI is InChI=1S/C52H60F3N9O7/c1-30-26-62(19-18-57-30)28-44(66)64-29-52(3,39-15-10-33(23-42(39)64)22-32-8-12-36(53)13-9-32)51(70)58-25-43(65)59-37-14-11-35-27-63(47(38(35)24-37)49(68)61-46-40(54)6-5-7-41(46)55)50(69)45(34-16-20-71-21-17-34)60-48(67)31(2)56-4/h5-15,23-24,30-31,34,45,47,56-57H,16-22,25-29H2,1-4H3,(H,58,70)(H,59,65)(H,60,67)(H,61,68)/t30-,31+,45?,47+,52?/m1/s1.

What are the key properties of N-[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-indole-3-carboxamide?

N-[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-indole-3-carboxamide has a molecular weight of 980.10 g/mol, XLogP of 3.89, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-indole-3-carboxamide is sourced from PubChem (CID 139452341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).