bis(N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(3-fluorophenyl)-1-methylpyrazole-4-carboxamide);hydrochloride

C42H43ClF2N8O6 — CID 157247468

IUPACbis(N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(3-fluorophenyl)-1-methylpyrazole-4-carboxamide);hydrochloride
SMILESCl.Cn1cc(C(=O)NC(Cc2ccccc2)C(O)C(N)=O)c(-c2cccc(F)c2)n1.Cn1cc(C(=O)NC(Cc2ccccc2)C(O)C(N)=O)c(-c2cccc(F)c2)n1
InChIInChI=1S/2C21H21FN4O3.ClH/c2*1-26-12-16(18(25-26)14-8-5-9-15(22)11-14)21(29)24-17(19(27)20(23)28)10-13-6-3-2-4-7-13;/h2*2-9,11-12,17,19,27H,10H2,1H3,(H2,23,28)(H,24,29);1H
InChIKeyPNKXGLDPBJGISD-UHFFFAOYSA-N
MW829.31 g/mol
LogP3.25
Rot. Bonds14

About bis(N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(3-fluorophenyl)-1-methylpyrazole-4-carboxamide);hydrochloride

bis(N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(3-fluorophenyl)-1-methylpyrazole-4-carboxamide);hydrochloride (PubChem CID 157247468) has the molecular formula C42H43ClF2N8O6 and a molecular weight of 829.31 g/mol. Its IUPAC name is bis(N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(3-fluorophenyl)-1-methylpyrazole-4-carboxamide);hydrochloride.

Molecular Properties

Compound Namebis(N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(3-fluorophenyl)-1-methylpyrazole-4-carboxamide);hydrochloride
PubChem CID157247468
Molecular FormulaC42H43ClF2N8O6
Molecular Weight829.31 g/mol
Exact Mass828.30
IUPAC Namebis(N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(3-fluorophenyl)-1-methylpyrazole-4-carboxamide);hydrochloride
SMILESCl.Cn1cc(C(=O)NC(Cc2ccccc2)C(O)C(N)=O)c(-c2cccc(F)c2)n1.Cn1cc(C(=O)NC(Cc2ccccc2)C(O)C(N)=O)c(-c2cccc(F)c2)n1
InChIInChI=1S/2C21H21FN4O3.ClH/c2*1-26-12-16(18(25-26)14-8-5-9-15(22)11-14)21(29)24-17(19(27)20(23)28)10-13-6-3-2-4-7-13;/h2*2-9,11-12,17,19,27H,10H2,1H3,(H2,23,28)(H,24,29);1H
InChIKeyPNKXGLDPBJGISD-UHFFFAOYSA-N
XLogP3.25
TPSA220.48 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.31
LogP ≤ 53.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

Hydroxylethylamine scaffold 65
CID 6539330
1-(4-fluorophenyl)-N-(4-hydroxycyclohexyl)-3-(4-methylphenyl)pyrazole-4-carboxamide
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N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide
CID 10230830
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(2-methylpyrazol-3-yl)pyrrolidine-1-carbonyl]benzamide
CID 56847313
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(1-methylpyrazol-3-yl)pyrrolidine-1-carbonyl]benzamide
CID 56847561
1-benzyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylpyrazole-4-carboxamide
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CID 57451514
N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(1-methylpyrazol-3-yl)pyrrolidine-1-carbonyl]benzamide
CID 57496215
N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(2-methylpyrazol-3-yl)pyrrolidine-1-carbonyl]benzamide
CID 57496229
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylphenyl)methylamino]butan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide
CID 58966626
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CID 68607583
N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)-5-propylbenzamide
CID 69356836

Frequently Asked Questions

What is the IUPAC name of bis(N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(3-fluorophenyl)-1-methylpyrazole-4-carboxamide);hydrochloride?
The IUPAC name of bis(N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(3-fluorophenyl)-1-methylpyrazole-4-carboxamide);hydrochloride (CID 157247468) is bis(N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(3-fluorophenyl)-1-methylpyrazole-4-carboxamide);hydrochloride.
What is the SMILES notation for bis(N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(3-fluorophenyl)-1-methylpyrazole-4-carboxamide);hydrochloride?
The canonical SMILES for bis(N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(3-fluorophenyl)-1-methylpyrazole-4-carboxamide);hydrochloride is Cl.Cn1cc(C(=O)NC(Cc2ccccc2)C(O)C(N)=O)c(-c2cccc(F)c2)n1.Cn1cc(C(=O)NC(Cc2ccccc2)C(O)C(N)=O)c(-c2cccc(F)c2)n1.
What is the InChIKey of bis(N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(3-fluorophenyl)-1-methylpyrazole-4-carboxamide);hydrochloride?
The InChIKey is PNKXGLDPBJGISD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H21FN4O3.ClH/c2*1-26-12-16(18(25-26)14-8-5-9-15(22)11-14)21(29)24-17(19(27)20(23)28)10-13-6-3-2-4-7-13;/h2*2-9,11-12,17,19,27H,10H2,1H3,(H2,23,28)(H,24,29);1H.
What are the key properties of bis(N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(3-fluorophenyl)-1-methylpyrazole-4-carboxamide);hydrochloride?
bis(N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(3-fluorophenyl)-1-methylpyrazole-4-carboxamide);hydrochloride has a molecular weight of 829.31 g/mol, XLogP of 3.25, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(3-fluorophenyl)-1-methylpyrazole-4-carboxamide);hydrochloride is sourced from PubChem (CID 157247468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).