N-[(2R,3S)-3-[4-[[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide

C29H33F3N6O4 — CID 155036095

IUPACN-[(2R,3S)-3-[4-[[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)CNC(=O)C(F)(F)c2cccc(C#N)c2)c(F)c1
InChIInChI=1S/C29H33F3N6O4/c1-4-24(39)36-26(27(41)38-12-10-37(3)11-13-38)18(2)20-8-9-23(22(30)15-20)35-25(40)17-34-28(42)29(31,32)21-7-5-6-19(14-21)16-33/h5-9,14-15,18,26H,4,10-13,17H2,1-3H3,(H,34,42)(H,35,40)(H,36,39)/t18-,26+/m0/s1
InChIKeyZYHCNPUWUAZYRM-HFJWLAOPSA-N
MW586.62 g/mol
LogP2.32
Rot. Bonds10

About N-[(2R,3S)-3-[4-[[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide

N-[(2R,3S)-3-[4-[[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide (PubChem CID 155036095) has the molecular formula C29H33F3N6O4 and a molecular weight of 586.62 g/mol. Its IUPAC name is N-[(2R,3S)-3-[4-[[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-[4-[[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
PubChem CID155036095
Molecular FormulaC29H33F3N6O4
Molecular Weight586.62 g/mol
Exact Mass586.25
IUPAC NameN-[(2R,3S)-3-[4-[[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)CNC(=O)C(F)(F)c2cccc(C#N)c2)c(F)c1
InChIInChI=1S/C29H33F3N6O4/c1-4-24(39)36-26(27(41)38-12-10-37(3)11-13-38)18(2)20-8-9-23(22(30)15-20)35-25(40)17-34-28(42)29(31,32)21-7-5-6-19(14-21)16-33/h5-9,14-15,18,26H,4,10-13,17H2,1-3H3,(H,34,42)(H,35,40)(H,36,39)/t18-,26+/m0/s1
InChIKeyZYHCNPUWUAZYRM-HFJWLAOPSA-N
XLogP2.32
TPSA134.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.62
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2R,3S)-3-[4-[[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide 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-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]propanamide
CID 154618282
N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-(4,4-difluorocyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(5-cyano-3-pyridinyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 167675187
(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]phenyl]-4-oxopentanamide
CID 160637552
N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-[(1S,4S)-4-ethyl-4-methyl-2-methylidenecyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
CID 155056109
N-[3-[4-[[2-cycloheptyl-2-[[2,2-difluoro-2-(5-methylthiophen-3-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 155024967
N-[(2R,3S)-3-[4-[[2-[(1S)-2,3-dihydro-1H-inden-1-yl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 155035326
(2R)-2-cycloheptyl-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide
CID 154677354
(2R)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methylthiophen-3-yl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide
CID 154677423
N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 154618258
(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide
CID 161469572
2-ethyl-N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxobutan-2-yl]pyrazole-3-carboxamide
CID 154677630
(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(2-methoxypyrimidin-5-yl)-2-(4-methylcyclohexyl)-4-oxopentanamide
CID 162053938

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-[4-[[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The IUPAC name of N-[(2R,3S)-3-[4-[[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide (CID 155036095) is N-[(2R,3S)-3-[4-[[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide.
What is the SMILES notation for N-[(2R,3S)-3-[4-[[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The canonical SMILES for N-[(2R,3S)-3-[4-[[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)CNC(=O)C(F)(F)c2cccc(C#N)c2)c(F)c1.
What is the InChIKey of N-[(2R,3S)-3-[4-[[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The InChIKey is ZYHCNPUWUAZYRM-HFJWLAOPSA-N. The full InChI is InChI=1S/C29H33F3N6O4/c1-4-24(39)36-26(27(41)38-12-10-37(3)11-13-38)18(2)20-8-9-23(22(30)15-20)35-25(40)17-34-28(42)29(31,32)21-7-5-6-19(14-21)16-33/h5-9,14-15,18,26H,4,10-13,17H2,1-3H3,(H,34,42)(H,35,40)(H,36,39)/t18-,26+/m0/s1.
What are the key properties of N-[(2R,3S)-3-[4-[[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
N-[(2R,3S)-3-[4-[[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide has a molecular weight of 586.62 g/mol, XLogP of 2.32, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-[4-[[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 155036095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).