(7E)-5-(3-amino-3-oxopropanoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide

C30H25Cl2FN6O3 — CID 134136117

IUPAC(7E)-5-(3-amino-3-oxopropanoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CN(C(=O)CC(N)=O)C/C2=C\c1ccc(F)cc1)c1ccccn1
InChIInChI=1S/C30H25Cl2FN6O3/c1-17(24-4-2-3-11-35-24)36-30(42)28-22-16-38(27(41)14-26(34)40)15-19(12-18-5-8-21(33)9-6-18)29(22)39(37-28)25-10-7-20(31)13-23(25)32/h2-13,17H,14-16H2,1H3,(H2,34,40)(H,36,42)/b19-12+/t17-/m1/s1
InChIKeyUVZIHKAXDURETI-MIQLPHMESA-N
MW607.47 g/mol
LogP4.96
Rot. Bonds7

About (7E)-5-(3-amino-3-oxopropanoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide

(7E)-5-(3-amino-3-oxopropanoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide (PubChem CID 134136117) has the molecular formula C30H25Cl2FN6O3 and a molecular weight of 607.47 g/mol. Its IUPAC name is (7E)-5-(3-amino-3-oxopropanoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7E)-5-(3-amino-3-oxopropanoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
PubChem CID134136117
Molecular FormulaC30H25Cl2FN6O3
Molecular Weight607.47 g/mol
Exact Mass606.13
IUPAC Name(7E)-5-(3-amino-3-oxopropanoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CN(C(=O)CC(N)=O)C/C2=C\c1ccc(F)cc1)c1ccccn1
InChIInChI=1S/C30H25Cl2FN6O3/c1-17(24-4-2-3-11-35-24)36-30(42)28-22-16-38(27(41)14-26(34)40)15-19(12-18-5-8-21(33)9-6-18)29(22)39(37-28)25-10-7-20(31)13-23(25)32/h2-13,17H,14-16H2,1H3,(H2,34,40)(H,36,42)/b19-12+/t17-/m1/s1
InChIKeyUVZIHKAXDURETI-MIQLPHMESA-N
XLogP4.96
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.47
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (7E)-5-(3-amino-3-oxopropanoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7E)-5-(3-amino-3-oxopropanoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide?
The IUPAC name of (7E)-5-(3-amino-3-oxopropanoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide (CID 134136117) is (7E)-5-(3-amino-3-oxopropanoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide.
What is the SMILES notation for (7E)-5-(3-amino-3-oxopropanoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide?
The canonical SMILES for (7E)-5-(3-amino-3-oxopropanoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide is C[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CN(C(=O)CC(N)=O)C/C2=C\c1ccc(F)cc1)c1ccccn1.
What is the InChIKey of (7E)-5-(3-amino-3-oxopropanoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide?
The InChIKey is UVZIHKAXDURETI-MIQLPHMESA-N. The full InChI is InChI=1S/C30H25Cl2FN6O3/c1-17(24-4-2-3-11-35-24)36-30(42)28-22-16-38(27(41)14-26(34)40)15-19(12-18-5-8-21(33)9-6-18)29(22)39(37-28)25-10-7-20(31)13-23(25)32/h2-13,17H,14-16H2,1H3,(H2,34,40)(H,36,42)/b19-12+/t17-/m1/s1.
What are the key properties of (7E)-5-(3-amino-3-oxopropanoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide?
(7E)-5-(3-amino-3-oxopropanoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide has a molecular weight of 607.47 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-5-(3-amino-3-oxopropanoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide is sourced from PubChem (CID 134136117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).