N-tert-butyl-8-(3-carbamoyl-5-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

C30H27Cl2FN4O4 — CID 118615569

About N-tert-butyl-8-(3-carbamoyl-5-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

N-tert-butyl-8-(3-carbamoyl-5-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 118615569) has the molecular formula C30H27Cl2FN4O4 and a molecular weight of 597.47 g/mol. Its IUPAC name is N-tert-butyl-8-(3-carbamoyl-5-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-8-(3-carbamoyl-5-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
• PubChem CID: 118615569
• Molecular Formula: C30H27Cl2FN4O4
• Molecular Weight: 597.47 g/mol
• Exact Mass: 596.14
• IUPAC Name: N-tert-butyl-8-(3-carbamoyl-5-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
• SMILES: COc1cc2c(cc1-c1cc(F)cc(C(N)=O)c1)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
• InChI: InChI=1S/C30H27Cl2FN4O4/c1-30(2,3)36(4)29(39)26-23-14-41-25-13-24(40-5)21(15-6-16(28(34)38)8-19(33)7-15)12-22(25)27(23)37(35-26)20-10-17(31)9-18(32)11-20/h6-13H,14H2,1-5H3,(H2,34,38)
• InChIKey: TYOMDXUDTAPECY-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 99.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.47
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-8-(3-carbamoyl-5-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The IUPAC name of N-tert-butyl-8-(3-carbamoyl-5-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 118615569) is N-tert-butyl-8-(3-carbamoyl-5-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

What is the SMILES notation for N-tert-butyl-8-(3-carbamoyl-5-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The canonical SMILES for N-tert-butyl-8-(3-carbamoyl-5-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is COc1cc2c(cc1-c1cc(F)cc(C(N)=O)c1)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2.

What is the InChIKey of N-tert-butyl-8-(3-carbamoyl-5-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The InChIKey is TYOMDXUDTAPECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2FN4O4/c1-30(2,3)36(4)29(39)26-23-14-41-25-13-24(40-5)21(15-6-16(28(34)38)8-19(33)7-15)12-22(25)27(23)37(35-26)20-10-17(31)9-18(32)11-20/h6-13H,14H2,1-5H3,(H2,34,38).

What are the key properties of N-tert-butyl-8-(3-carbamoyl-5-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

N-tert-butyl-8-(3-carbamoyl-5-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 597.47 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-8-(3-carbamoyl-5-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 118615569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).