N-[3-amino-1-(4-methylphenyl)-3-oxopropyl]-4-[[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-ethylamino]butanamide

C30H32Cl2N6O2 — CID 44592707

IUPACN-[3-amino-1-(4-methylphenyl)-3-oxopropyl]-4-[[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-ethylamino]butanamide
SMILESCCN(CCCC(=O)NC(CC(N)=O)c1ccc(C)cc1)c1cc(-c2cccnc2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H32Cl2N6O2/c1-3-37(15-5-7-29(40)35-26(17-28(33)39)21-10-8-20(2)9-11-21)30-18-27(22-6-4-14-34-19-22)36-38(30)23-12-13-24(31)25(32)16-23/h4,6,8-14,16,18-19,26H,3,5,7,15,17H2,1-2H3,(H2,33,39)(H,35,40)
InChIKeyMFWOXFHPWBTGOW-UHFFFAOYSA-N
MW579.53 g/mol
LogP5.89
Rot. Bonds12

About N-[3-amino-1-(4-methylphenyl)-3-oxopropyl]-4-[[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-ethylamino]butanamide

N-[3-amino-1-(4-methylphenyl)-3-oxopropyl]-4-[[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-ethylamino]butanamide (PubChem CID 44592707) has the molecular formula C30H32Cl2N6O2 and a molecular weight of 579.53 g/mol. Its IUPAC name is N-[3-amino-1-(4-methylphenyl)-3-oxopropyl]-4-[[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-ethylamino]butanamide.

Molecular Properties

Compound NameN-[3-amino-1-(4-methylphenyl)-3-oxopropyl]-4-[[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-ethylamino]butanamide
PubChem CID44592707
Molecular FormulaC30H32Cl2N6O2
Molecular Weight579.53 g/mol
Exact Mass578.20
IUPAC NameN-[3-amino-1-(4-methylphenyl)-3-oxopropyl]-4-[[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-ethylamino]butanamide
SMILESCCN(CCCC(=O)NC(CC(N)=O)c1ccc(C)cc1)c1cc(-c2cccnc2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H32Cl2N6O2/c1-3-37(15-5-7-29(40)35-26(17-28(33)39)21-10-8-20(2)9-11-21)30-18-27(22-6-4-14-34-19-22)36-38(30)23-12-13-24(31)25(32)16-23/h4,6,8-14,16,18-19,26H,3,5,7,15,17H2,1-2H3,(H2,33,39)(H,35,40)
InChIKeyMFWOXFHPWBTGOW-UHFFFAOYSA-N
XLogP5.89
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.53
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[3-[[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]methyl-ethylamino]propanoylamino]-3-phenylpropanamide
CID 58784769
N-[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide
CID 58784710
N-[(2S)-1-amino-3-(4-benzoylphenyl)-1-oxopropan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide
CID 58784655
N-[(2S)-1-amino-1-oxo-3-(2,3,4,5-tetrafluorophenyl)propan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide
CID 89200633
4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxy-N-[(2S)-3-(2-fluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 58784602
N-(2-amino-2-oxoethyl)-2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetamide
CID 59727997
N-(3-amino-3-oxo-1-phenylpropyl)butanamide
CID 44600497
2-(3,4-dichlorophenyl)-5-pyridin-3-yl-1H-pyrazol-3-one
CID 58784833
5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxylic acid
CID 58784635
1-(3,4-dichlorophenyl)-3-(3,4-dimethylphenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 4215643
4-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(diethylamino)pentan-2-yl]butanamide
CID 42742547
methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate
CID 55995817

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-1-(4-methylphenyl)-3-oxopropyl]-4-[[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-ethylamino]butanamide?
The IUPAC name of N-[3-amino-1-(4-methylphenyl)-3-oxopropyl]-4-[[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-ethylamino]butanamide (CID 44592707) is N-[3-amino-1-(4-methylphenyl)-3-oxopropyl]-4-[[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-ethylamino]butanamide.
What is the SMILES notation for N-[3-amino-1-(4-methylphenyl)-3-oxopropyl]-4-[[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-ethylamino]butanamide?
The canonical SMILES for N-[3-amino-1-(4-methylphenyl)-3-oxopropyl]-4-[[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-ethylamino]butanamide is CCN(CCCC(=O)NC(CC(N)=O)c1ccc(C)cc1)c1cc(-c2cccnc2)nn1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[3-amino-1-(4-methylphenyl)-3-oxopropyl]-4-[[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-ethylamino]butanamide?
The InChIKey is MFWOXFHPWBTGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2N6O2/c1-3-37(15-5-7-29(40)35-26(17-28(33)39)21-10-8-20(2)9-11-21)30-18-27(22-6-4-14-34-19-22)36-38(30)23-12-13-24(31)25(32)16-23/h4,6,8-14,16,18-19,26H,3,5,7,15,17H2,1-2H3,(H2,33,39)(H,35,40).
What are the key properties of N-[3-amino-1-(4-methylphenyl)-3-oxopropyl]-4-[[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-ethylamino]butanamide?
N-[3-amino-1-(4-methylphenyl)-3-oxopropyl]-4-[[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-ethylamino]butanamide has a molecular weight of 579.53 g/mol, XLogP of 5.89, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-1-(4-methylphenyl)-3-oxopropyl]-4-[[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-ethylamino]butanamide is sourced from PubChem (CID 44592707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).