9-[(2,6-difluorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoropyrrolidine-1-carbonyl)carbazole-4-carboxamide

C30H25F3N4O3 — CID 90375703

About 9-[(2,6-difluorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoropyrrolidine-1-carbonyl)carbazole-4-carboxamide

9-[(2,6-difluorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoropyrrolidine-1-carbonyl)carbazole-4-carboxamide (PubChem CID 90375703) has the molecular formula C30H25F3N4O3 and a molecular weight of 546.55 g/mol. Its IUPAC name is 9-[(2,6-difluorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoropyrrolidine-1-carbonyl)carbazole-4-carboxamide.

Molecular Properties

• Compound Name: 9-[(2,6-difluorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoropyrrolidine-1-carbonyl)carbazole-4-carboxamide
• PubChem CID: 90375703
• Molecular Formula: C30H25F3N4O3
• Molecular Weight: 546.55 g/mol
• Exact Mass: 546.19
• IUPAC Name: 9-[(2,6-difluorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoropyrrolidine-1-carbonyl)carbazole-4-carboxamide
• SMILES: Cc1noc(C)c1-c1cc(C(N)=O)c2c3cc(C(=O)N4CCC(F)C4)ccc3n(Cc3c(F)cccc3F)c2c1
• InChI: InChI=1S/C30H25F3N4O3/c1-15-27(16(2)40-35-15)18-11-21(29(34)38)28-20-10-17(30(39)36-9-8-19(31)13-36)6-7-25(20)37(26(28)12-18)14-22-23(32)4-3-5-24(22)33/h3-7,10-12,19H,8-9,13-14H2,1-2H3,(H2,34,38)
• InChIKey: IUZNRHRWUSCRGG-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 94.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.55
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(2,6-difluorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoropyrrolidine-1-carbonyl)carbazole-4-carboxamide?

The IUPAC name of 9-[(2,6-difluorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoropyrrolidine-1-carbonyl)carbazole-4-carboxamide (CID 90375703) is 9-[(2,6-difluorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoropyrrolidine-1-carbonyl)carbazole-4-carboxamide.

What is the SMILES notation for 9-[(2,6-difluorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoropyrrolidine-1-carbonyl)carbazole-4-carboxamide?

The canonical SMILES for 9-[(2,6-difluorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoropyrrolidine-1-carbonyl)carbazole-4-carboxamide is Cc1noc(C)c1-c1cc(C(N)=O)c2c3cc(C(=O)N4CCC(F)C4)ccc3n(Cc3c(F)cccc3F)c2c1.

What is the InChIKey of 9-[(2,6-difluorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoropyrrolidine-1-carbonyl)carbazole-4-carboxamide?

The InChIKey is IUZNRHRWUSCRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N4O3/c1-15-27(16(2)40-35-15)18-11-21(29(34)38)28-20-10-17(30(39)36-9-8-19(31)13-36)6-7-25(20)37(26(28)12-18)14-22-23(32)4-3-5-24(22)33/h3-7,10-12,19H,8-9,13-14H2,1-2H3,(H2,34,38).

What are the key properties of 9-[(2,6-difluorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoropyrrolidine-1-carbonyl)carbazole-4-carboxamide?

9-[(2,6-difluorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoropyrrolidine-1-carbonyl)carbazole-4-carboxamide has a molecular weight of 546.55 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2,6-difluorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoropyrrolidine-1-carbonyl)carbazole-4-carboxamide is sourced from PubChem (CID 90375703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).