N-[4-[2-[4-fluoro-3-[[(1S)-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carbonyl]amino]phenyl]-2-oxoethyl]phenyl]-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

C64H76ClF2N9O8 — CID 169429977

About N-[4-[2-[4-fluoro-3-[[(1S)-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carbonyl]amino]phenyl]-2-oxoethyl]phenyl]-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-[4-[2-[4-fluoro-3-[[(1S)-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carbonyl]amino]phenyl]-2-oxoethyl]phenyl]-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 169429977) has the molecular formula C64H76ClF2N9O8 and a molecular weight of 1172.82 g/mol. Its IUPAC name is N-[4-[2-[4-fluoro-3-[[(1S)-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carbonyl]amino]phenyl]-2-oxoethyl]phenyl]-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-[4-[2-[4-fluoro-3-[[(1S)-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carbonyl]amino]phenyl]-2-oxoethyl]phenyl]-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: 169429977
• Molecular Formula: C64H76ClF2N9O8
• Molecular Weight: 1172.82 g/mol
• Exact Mass: 1171.55
• IUPAC Name: N-[4-[2-[4-fluoro-3-[[(1S)-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carbonyl]amino]phenyl]-2-oxoethyl]phenyl]-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)N[C@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1cc(C(=O)Cc2ccc(NC(=O)C3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc43)cc2)ccc1F)C1CCOCC1.Cl
• InChI: InChI=1S/C64H75F2N9O8.ClH/c1-39-33-73(50(32-68-39)35-72-24-27-83-37-40(72)2)36-57(77)75-38-64(4,52-20-14-44(29-55(52)75)28-42-10-16-48(65)17-11-42)63(81)69-49-18-12-43(13-19-49)30-56(76)46-15-21-53(66)54(31-46)70-61(79)59-51-9-7-6-8-47(51)34-74(59)62(80)58(45-22-25-82-26-23-45)71-60(78)41(3)67-5;/h6-21,29,31,39-41,45,50,58-59,67-68H,22-28,30,32-38H2,1-5H3,(H,69,81)(H,70,79)(H,71,78);1H/t39-,40-,41+,50-,58+,59+,64?;/m1./s1
• InChIKey: BNDYXYYQRMXXJB-VYOPXPNISA-N
• XLogP: 6.57
• TPSA: 193.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1172.82
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-fluoro-3-[[(1S)-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carbonyl]amino]phenyl]-2-oxoethyl]phenyl]-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-[4-[2-[4-fluoro-3-[[(1S)-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carbonyl]amino]phenyl]-2-oxoethyl]phenyl]-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 169429977) is N-[4-[2-[4-fluoro-3-[[(1S)-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carbonyl]amino]phenyl]-2-oxoethyl]phenyl]-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-[4-[2-[4-fluoro-3-[[(1S)-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carbonyl]amino]phenyl]-2-oxoethyl]phenyl]-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-[4-[2-[4-fluoro-3-[[(1S)-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carbonyl]amino]phenyl]-2-oxoethyl]phenyl]-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)N[C@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1cc(C(=O)Cc2ccc(NC(=O)C3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc43)cc2)ccc1F)C1CCOCC1.Cl.

What is the InChIKey of N-[4-[2-[4-fluoro-3-[[(1S)-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carbonyl]amino]phenyl]-2-oxoethyl]phenyl]-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 BNDYXYYQRMXXJB-VYOPXPNISA-N. The full InChI is InChI=1S/C64H75F2N9O8.ClH/c1-39-33-73(50(32-68-39)35-72-24-27-83-37-40(72)2)36-57(77)75-38-64(4,52-20-14-44(29-55(52)75)28-42-10-16-48(65)17-11-42)63(81)69-49-18-12-43(13-19-49)30-56(76)46-15-21-53(66)54(31-46)70-61(79)59-51-9-7-6-8-47(51)34-74(59)62(80)58(45-22-25-82-26-23-45)71-60(78)41(3)67-5;/h6-21,29,31,39-41,45,50,58-59,67-68H,22-28,30,32-38H2,1-5H3,(H,69,81)(H,70,79)(H,71,78);1H/t39-,40-,41+,50-,58+,59+,64?;/m1./s1.

What are the key properties of N-[4-[2-[4-fluoro-3-[[(1S)-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carbonyl]amino]phenyl]-2-oxoethyl]phenyl]-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-[4-[2-[4-fluoro-3-[[(1S)-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carbonyl]amino]phenyl]-2-oxoethyl]phenyl]-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 1172.82 g/mol, XLogP of 6.57, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-fluoro-3-[[(1S)-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carbonyl]amino]phenyl]-2-oxoethyl]phenyl]-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 169429977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).