(1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide

C24H28F2N4O3 — CID 90041381

IUPAC(1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F)C(C)C
InChIInChI=1S/C24H28F2N4O3/c1-13(2)19(28-22(31)14(3)27-4)24(33)30-12-15-8-5-6-9-16(15)21(30)23(32)29-20-17(25)10-7-11-18(20)26/h5-11,13-14,19,21,27H,12H2,1-4H3,(H,28,31)(H,29,32)/t14?,19?,21-/m0/s1
InChIKeyYNOFZLZJYPZEQY-RGDIOKHHSA-N
MW458.51 g/mol
LogP2.74
Rot. Bonds7

About (1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide

(1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide (PubChem CID 90041381) has the molecular formula C24H28F2N4O3 and a molecular weight of 458.51 g/mol. Its IUPAC name is (1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
PubChem CID90041381
Molecular FormulaC24H28F2N4O3
Molecular Weight458.51 g/mol
Exact Mass458.21
IUPAC Name(1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F)C(C)C
InChIInChI=1S/C24H28F2N4O3/c1-13(2)19(28-22(31)14(3)27-4)24(33)30-12-15-8-5-6-9-16(15)21(30)23(32)29-20-17(25)10-7-11-18(20)26/h5-11,13-14,19,21,27H,12H2,1-4H3,(H,28,31)(H,29,32)/t14?,19?,21-/m0/s1
InChIKeyYNOFZLZJYPZEQY-RGDIOKHHSA-N
XLogP2.74
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-fluoro-6-methylphenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
CID 123498760
(1S)-N-(2,6-difluorophenyl)-2-[(2S,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
CID 73294730
N-(2,6-difluorophenyl)-2-[(2S,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
CID 140681579
(1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide;hydrochloride
CID 118252513
N-(2,6-difluorophenyl)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
CID 140681586
(1S)-N-(2,6-difluorophenyl)-2-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-1,3-dihydroisoindole-1-carboxamide
CID 73294732
(1S)-2-[2-cyclopentyl-2-[2-(methylamino)propanoylamino]acetyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide
CID 118252507
2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-phenyl-1,3-dihydroisoindole-1-carboxamide;hydrochloride
CID 90040899
(1S)-N-(2,6-difluorophenyl)-2-[2-[2-(methylamino)propanoylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride
CID 90040532
(1S)-N-(2,6-difluorophenyl)-2-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 73295228
(1S)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-dihydroisoindole-1-carboxamide
CID 118252520
(1R)-N-(2,6-difluorophenyl)-7-fluoro-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 90070335

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide?
The IUPAC name of (1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide (CID 90041381) is (1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide.
What is the SMILES notation for (1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide?
The canonical SMILES for (1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide is CNC(C)C(=O)NC(C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F)C(C)C.
What is the InChIKey of (1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide?
The InChIKey is YNOFZLZJYPZEQY-RGDIOKHHSA-N. The full InChI is InChI=1S/C24H28F2N4O3/c1-13(2)19(28-22(31)14(3)27-4)24(33)30-12-15-8-5-6-9-16(15)21(30)23(32)29-20-17(25)10-7-11-18(20)26/h5-11,13-14,19,21,27H,12H2,1-4H3,(H,28,31)(H,29,32)/t14?,19?,21-/m0/s1.
What are the key properties of (1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide?
(1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 458.51 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 90041381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).