N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-(difluoromethyl)pyrazole-4-carboxamide

C38H32Cl2F4N8O8 — CID 161240218

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-(difluoromethyl)pyrazole-4-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cn(C(F)F)nc1-c1ccoc1Cl.NC(=O)C(O)C(Cc1ccccc1)NC(=O)c1cn(C(F)F)nc1-c1ccoc1Cl
InChIInChI=1S/C19H17ClF2N4O4.C19H15ClF2N4O4/c2*20-16-11(6-7-30-16)14-12(9-26(25-14)19(21)22)18(29)24-13(15(27)17(23)28)8-10-4-2-1-3-5-10/h1-7,9,13,15,19,27H,8H2,(H2,23,28)(H,24,29);1-7,9,13,19H,8H2,(H2,23,28)(H,24,29)
InChIKeyUZXAESDYVWWUGP-UHFFFAOYSA-N
MW875.62 g/mol
LogP4.97
Rot. Bonds16

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-(difluoromethyl)pyrazole-4-carboxamide

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-(difluoromethyl)pyrazole-4-carboxamide (PubChem CID 161240218) has the molecular formula C38H32Cl2F4N8O8 and a molecular weight of 875.62 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-(difluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-(difluoromethyl)pyrazole-4-carboxamide
PubChem CID161240218
Molecular FormulaC38H32Cl2F4N8O8
Molecular Weight875.62 g/mol
Exact Mass874.17
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-(difluoromethyl)pyrazole-4-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cn(C(F)F)nc1-c1ccoc1Cl.NC(=O)C(O)C(Cc1ccccc1)NC(=O)c1cn(C(F)F)nc1-c1ccoc1Cl
InChIInChI=1S/C19H17ClF2N4O4.C19H15ClF2N4O4/c2*20-16-11(6-7-30-16)14-12(9-26(25-14)19(21)22)18(29)24-13(15(27)17(23)28)8-10-4-2-1-3-5-10/h1-7,9,13,15,19,27H,8H2,(H2,23,28)(H,24,29);1-7,9,13,19H,8H2,(H2,23,28)(H,24,29)
InChIKeyUZXAESDYVWWUGP-UHFFFAOYSA-N
XLogP4.97
TPSA243.60 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.62
LogP ≤ 54.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-(difluoromethyl)pyrazole-4-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-(difluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-(difluoromethyl)pyrazole-4-carboxamide (CID 161240218) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-(difluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-(difluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-(difluoromethyl)pyrazole-4-carboxamide is NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cn(C(F)F)nc1-c1ccoc1Cl.NC(=O)C(O)C(Cc1ccccc1)NC(=O)c1cn(C(F)F)nc1-c1ccoc1Cl.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-(difluoromethyl)pyrazole-4-carboxamide?
The InChIKey is UZXAESDYVWWUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF2N4O4.C19H15ClF2N4O4/c2*20-16-11(6-7-30-16)14-12(9-26(25-14)19(21)22)18(29)24-13(15(27)17(23)28)8-10-4-2-1-3-5-10/h1-7,9,13,15,19,27H,8H2,(H2,23,28)(H,24,29);1-7,9,13,19H,8H2,(H2,23,28)(H,24,29).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-(difluoromethyl)pyrazole-4-carboxamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-(difluoromethyl)pyrazole-4-carboxamide has a molecular weight of 875.62 g/mol, XLogP of 4.97, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-(difluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 161240218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).