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

C31H27Cl2FN6O3 — CID 134138518

IUPAC(7E)-5-(4-amino-4-oxobutanoyl)-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)CCC(N)=O)C/C2=C\c1ccc(F)cc1)c1ccccn1
InChIInChI=1S/C31H27Cl2FN6O3/c1-18(25-4-2-3-13-36-25)37-31(43)29-23-17-39(28(42)12-11-27(35)41)16-20(14-19-5-8-22(34)9-6-19)30(23)40(38-29)26-10-7-21(32)15-24(26)33/h2-10,13-15,18H,11-12,16-17H2,1H3,(H2,35,41)(H,37,43)/b20-14+/t18-/m1/s1
InChIKeyNMAQFBQMZAVAOA-SQVRNEIYSA-N
MW621.50 g/mol
LogP5.35
Rot. Bonds8

About (7E)-5-(4-amino-4-oxobutanoyl)-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-(4-amino-4-oxobutanoyl)-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 134138518) has the molecular formula C31H27Cl2FN6O3 and a molecular weight of 621.50 g/mol. Its IUPAC name is (7E)-5-(4-amino-4-oxobutanoyl)-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-(4-amino-4-oxobutanoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
PubChem CID134138518
Molecular FormulaC31H27Cl2FN6O3
Molecular Weight621.50 g/mol
Exact Mass620.15
IUPAC Name(7E)-5-(4-amino-4-oxobutanoyl)-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)CCC(N)=O)C/C2=C\c1ccc(F)cc1)c1ccccn1
InChIInChI=1S/C31H27Cl2FN6O3/c1-18(25-4-2-3-13-36-25)37-31(43)29-23-17-39(28(42)12-11-27(35)41)16-20(14-19-5-8-22(34)9-6-19)30(23)40(38-29)26-10-7-21(32)15-24(26)33/h2-10,13-15,18H,11-12,16-17H2,1H3,(H2,35,41)(H,37,43)/b20-14+/t18-/m1/s1
InChIKeyNMAQFBQMZAVAOA-SQVRNEIYSA-N
XLogP5.35
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.50
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7E)-5-(4-amino-4-oxobutanoyl)-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-(4-amino-4-oxobutanoyl)-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-(4-amino-4-oxobutanoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide (CID 134138518) is (7E)-5-(4-amino-4-oxobutanoyl)-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-(4-amino-4-oxobutanoyl)-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-(4-amino-4-oxobutanoyl)-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)CCC(N)=O)C/C2=C\c1ccc(F)cc1)c1ccccn1.
What is the InChIKey of (7E)-5-(4-amino-4-oxobutanoyl)-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 NMAQFBQMZAVAOA-SQVRNEIYSA-N. The full InChI is InChI=1S/C31H27Cl2FN6O3/c1-18(25-4-2-3-13-36-25)37-31(43)29-23-17-39(28(42)12-11-27(35)41)16-20(14-19-5-8-22(34)9-6-19)30(23)40(38-29)26-10-7-21(32)15-24(26)33/h2-10,13-15,18H,11-12,16-17H2,1H3,(H2,35,41)(H,37,43)/b20-14+/t18-/m1/s1.
What are the key properties of (7E)-5-(4-amino-4-oxobutanoyl)-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-(4-amino-4-oxobutanoyl)-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 621.50 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-5-(4-amino-4-oxobutanoyl)-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 134138518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).