tert-butyl 4-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(1-pyridin-2-ylethylcarbamoyl)-4,5-dihydro-2H-pyrazolo[3,4-c]pyridine-6-carboxylate

C32H30Cl2FN5O3 — CID 69412532

About tert-butyl 4-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(1-pyridin-2-ylethylcarbamoyl)-4,5-dihydro-2H-pyrazolo[3,4-c]pyridine-6-carboxylate

tert-butyl 4-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(1-pyridin-2-ylethylcarbamoyl)-4,5-dihydro-2H-pyrazolo[3,4-c]pyridine-6-carboxylate (PubChem CID 69412532) has the molecular formula C32H30Cl2FN5O3 and a molecular weight of 622.53 g/mol. Its IUPAC name is tert-butyl 4-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(1-pyridin-2-ylethylcarbamoyl)-4,5-dihydro-2H-pyrazolo[3,4-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(1-pyridin-2-ylethylcarbamoyl)-4,5-dihydro-2H-pyrazolo[3,4-c]pyridine-6-carboxylate
• PubChem CID: 69412532
• Molecular Formula: C32H30Cl2FN5O3
• Molecular Weight: 622.53 g/mol
• Exact Mass: 621.17
• IUPAC Name: tert-butyl 4-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(1-pyridin-2-ylethylcarbamoyl)-4,5-dihydro-2H-pyrazolo[3,4-c]pyridine-6-carboxylate
• SMILES: CC(NC(=O)c1[nH]nc2c1C(c1ccc(Cl)cc1Cl)CN(C(=O)OC(C)(C)C)C2=Cc1ccc(F)cc1)c1ccccn1
• InChI: InChI=1S/C32H30Cl2FN5O3/c1-18(25-7-5-6-14-36-25)37-30(41)29-27-23(22-13-10-20(33)16-24(22)34)17-40(31(42)43-32(2,3)4)26(28(27)38-39-29)15-19-8-11-21(35)12-9-19/h5-16,18,23H,17H2,1-4H3,(H,37,41)(H,38,39)
• InChIKey: JIKMADVOGYLDSZ-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.53
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(1-pyridin-2-ylethylcarbamoyl)-4,5-dihydro-2H-pyrazolo[3,4-c]pyridine-6-carboxylate?

The IUPAC name of tert-butyl 4-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(1-pyridin-2-ylethylcarbamoyl)-4,5-dihydro-2H-pyrazolo[3,4-c]pyridine-6-carboxylate (CID 69412532) is tert-butyl 4-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(1-pyridin-2-ylethylcarbamoyl)-4,5-dihydro-2H-pyrazolo[3,4-c]pyridine-6-carboxylate.

What is the SMILES notation for tert-butyl 4-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(1-pyridin-2-ylethylcarbamoyl)-4,5-dihydro-2H-pyrazolo[3,4-c]pyridine-6-carboxylate?

The canonical SMILES for tert-butyl 4-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(1-pyridin-2-ylethylcarbamoyl)-4,5-dihydro-2H-pyrazolo[3,4-c]pyridine-6-carboxylate is CC(NC(=O)c1[nH]nc2c1C(c1ccc(Cl)cc1Cl)CN(C(=O)OC(C)(C)C)C2=Cc1ccc(F)cc1)c1ccccn1.

What is the InChIKey of tert-butyl 4-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(1-pyridin-2-ylethylcarbamoyl)-4,5-dihydro-2H-pyrazolo[3,4-c]pyridine-6-carboxylate?

The InChIKey is JIKMADVOGYLDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Cl2FN5O3/c1-18(25-7-5-6-14-36-25)37-30(41)29-27-23(22-13-10-20(33)16-24(22)34)17-40(31(42)43-32(2,3)4)26(28(27)38-39-29)15-19-8-11-21(35)12-9-19/h5-16,18,23H,17H2,1-4H3,(H,37,41)(H,38,39).

What are the key properties of tert-butyl 4-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(1-pyridin-2-ylethylcarbamoyl)-4,5-dihydro-2H-pyrazolo[3,4-c]pyridine-6-carboxylate?

tert-butyl 4-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(1-pyridin-2-ylethylcarbamoyl)-4,5-dihydro-2H-pyrazolo[3,4-c]pyridine-6-carboxylate has a molecular weight of 622.53 g/mol, XLogP of 7.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(1-pyridin-2-ylethylcarbamoyl)-4,5-dihydro-2H-pyrazolo[3,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 69412532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).