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

C56H68F3N9O7 — CID 138596758

IUPACN-[3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[2-(methylamino)propanoylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2R,5R)-5-methyl-2-[(3-methylmorpholin-4-yl)methyl]piperazin-1-yl]acetyl]-2H-indole-3-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1Cc2ccc(NC(=O)C3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOCC4C)c4cc(Cc5ccc(F)cc5)ccc43)cc2C1C(=O)Nc1c(F)cccc1F)C1CCOCC1
InChIInChI=1S/C56H68F3N9O7/c1-33-27-66(42(26-61-33)29-65-19-22-75-31-34(65)2)30-48(69)68-32-56(4,44-16-11-37(24-47(44)68)23-36-9-13-40(57)14-10-36)55(73)62-41-15-12-39-28-67(51(43(39)25-41)53(71)64-50-45(58)7-6-8-46(50)59)54(72)49(38-17-20-74-21-18-38)63-52(70)35(3)60-5/h6-16,24-25,33-35,38,42,49,51,60-61H,17-23,26-32H2,1-5H3,(H,62,73)(H,63,70)(H,64,71)/t33-,34?,35?,42-,49?,51?,56?/m1/s1
InChIKeyKKDIBMNGHOWFJB-IXIVVTIGSA-N
MW1036.21 g/mol
LogP4.86
Rot. Bonds15

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

N-[3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[2-(methylamino)propanoylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2R,5R)-5-methyl-2-[(3-methylmorpholin-4-yl)methyl]piperazin-1-yl]acetyl]-2H-indole-3-carboxamide (PubChem CID 138596758) has the molecular formula C56H68F3N9O7 and a molecular weight of 1036.21 g/mol. Its IUPAC name is N-[3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[2-(methylamino)propanoylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2R,5R)-5-methyl-2-[(3-methylmorpholin-4-yl)methyl]piperazin-1-yl]acetyl]-2H-indole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[2-(methylamino)propanoylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2R,5R)-5-methyl-2-[(3-methylmorpholin-4-yl)methyl]piperazin-1-yl]acetyl]-2H-indole-3-carboxamide
PubChem CID138596758
Molecular FormulaC56H68F3N9O7
Molecular Weight1036.21 g/mol
Exact Mass1035.52
IUPAC NameN-[3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[2-(methylamino)propanoylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2R,5R)-5-methyl-2-[(3-methylmorpholin-4-yl)methyl]piperazin-1-yl]acetyl]-2H-indole-3-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1Cc2ccc(NC(=O)C3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOCC4C)c4cc(Cc5ccc(F)cc5)ccc43)cc2C1C(=O)Nc1c(F)cccc1F)C1CCOCC1
InChIInChI=1S/C56H68F3N9O7/c1-33-27-66(42(26-61-33)29-65-19-22-75-31-34(65)2)30-48(69)68-32-56(4,44-16-11-37(24-47(44)68)23-36-9-13-40(57)14-10-36)55(73)62-41-15-12-39-28-67(51(43(39)25-41)53(71)64-50-45(58)7-6-8-46(50)59)54(72)49(38-17-20-74-21-18-38)63-52(70)35(3)60-5/h6-16,24-25,33-35,38,42,49,51,60-61H,17-23,26-32H2,1-5H3,(H,62,73)(H,63,70)(H,64,71)/t33-,34?,35?,42-,49?,51?,56?/m1/s1
InChIKeyKKDIBMNGHOWFJB-IXIVVTIGSA-N
XLogP4.86
TPSA176.92 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.21
LogP ≤ 54.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze N-[3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[2-(methylamino)propanoylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2R,5R)-5-methyl-2-[(3-methylmorpholin-4-yl)methyl]piperazin-1-yl]acetyl]-2H-indole-3-carboxamide with MolForge

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Related Compounds

(3R)-N-[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[2-(methylamino)propanoylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]-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
CID 146440927
N-[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[2-(methylamino)propanoylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]-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
CID 146440896
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
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
tert-butyl (2R,5S)-4-[2-[(3S)-3-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]carbamoyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2H-indol-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate
CID 138626278
tert-butyl (2R,5S)-4-[2-[3-[[3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]carbamoyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2H-indol-1-yl]-2-oxoethyl]-2-methyl-5-[(3-methylmorpholin-4-yl)methyl]piperazine-1-carboxylate
CID 138596858
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
tert-butyl (2R,5S)-4-[2-[(3S)-3-[[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]carbamoyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2H-indol-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate
CID 138626507
(2R,5S)-4-[2-[(3S)-3-[[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]carbamoyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2H-indol-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylic acid
CID 138596830
N-[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,2-dihydroindole-3-carboxamide
CID 146440918
(2R,5S)-4-[2-[(3S)-3-[[3-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-3-oxopropyl]carbamoyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2H-indol-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylic acid
CID 138596905
tert-butyl (2R,5S)-4-[2-[3-[2-[[4-fluoro-3-[[(1S)-2-[(2S,5S)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(oxan-4-yl)-4-oxohexanoyl]-1,3-dihydroisoindole-1-carbonyl]amino]benzoyl]amino]ethylcarbamoyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2H-indol-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate
CID 161219784

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[2-(methylamino)propanoylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2R,5R)-5-methyl-2-[(3-methylmorpholin-4-yl)methyl]piperazin-1-yl]acetyl]-2H-indole-3-carboxamide?
The IUPAC name of N-[3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[2-(methylamino)propanoylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2R,5R)-5-methyl-2-[(3-methylmorpholin-4-yl)methyl]piperazin-1-yl]acetyl]-2H-indole-3-carboxamide (CID 138596758) is N-[3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[2-(methylamino)propanoylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2R,5R)-5-methyl-2-[(3-methylmorpholin-4-yl)methyl]piperazin-1-yl]acetyl]-2H-indole-3-carboxamide.
What is the SMILES notation for N-[3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[2-(methylamino)propanoylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2R,5R)-5-methyl-2-[(3-methylmorpholin-4-yl)methyl]piperazin-1-yl]acetyl]-2H-indole-3-carboxamide?
The canonical SMILES for N-[3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[2-(methylamino)propanoylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2R,5R)-5-methyl-2-[(3-methylmorpholin-4-yl)methyl]piperazin-1-yl]acetyl]-2H-indole-3-carboxamide is CNC(C)C(=O)NC(C(=O)N1Cc2ccc(NC(=O)C3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOCC4C)c4cc(Cc5ccc(F)cc5)ccc43)cc2C1C(=O)Nc1c(F)cccc1F)C1CCOCC1.
What is the InChIKey of N-[3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[2-(methylamino)propanoylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2R,5R)-5-methyl-2-[(3-methylmorpholin-4-yl)methyl]piperazin-1-yl]acetyl]-2H-indole-3-carboxamide?
The InChIKey is KKDIBMNGHOWFJB-IXIVVTIGSA-N. The full InChI is InChI=1S/C56H68F3N9O7/c1-33-27-66(42(26-61-33)29-65-19-22-75-31-34(65)2)30-48(69)68-32-56(4,44-16-11-37(24-47(44)68)23-36-9-13-40(57)14-10-36)55(73)62-41-15-12-39-28-67(51(43(39)25-41)53(71)64-50-45(58)7-6-8-46(50)59)54(72)49(38-17-20-74-21-18-38)63-52(70)35(3)60-5/h6-16,24-25,33-35,38,42,49,51,60-61H,17-23,26-32H2,1-5H3,(H,62,73)(H,63,70)(H,64,71)/t33-,34?,35?,42-,49?,51?,56?/m1/s1.
What are the key properties of N-[3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[2-(methylamino)propanoylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2R,5R)-5-methyl-2-[(3-methylmorpholin-4-yl)methyl]piperazin-1-yl]acetyl]-2H-indole-3-carboxamide?
N-[3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[2-(methylamino)propanoylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2R,5R)-5-methyl-2-[(3-methylmorpholin-4-yl)methyl]piperazin-1-yl]acetyl]-2H-indole-3-carboxamide has a molecular weight of 1036.21 g/mol, XLogP of 4.86, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[2-(methylamino)propanoylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2R,5R)-5-methyl-2-[(3-methylmorpholin-4-yl)methyl]piperazin-1-yl]acetyl]-2H-indole-3-carboxamide is sourced from PubChem (CID 138596758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).