N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide

C30H31ClFN5O4 — CID 66760052

About N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide

N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 66760052) has the molecular formula C30H31ClFN5O4 and a molecular weight of 580.06 g/mol. Its IUPAC name is N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 66760052
• Molecular Formula: C30H31ClFN5O4
• Molecular Weight: 580.06 g/mol
• Exact Mass: 579.20
• IUPAC Name: N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: COc1cc(C(N)=O)ccc1NC(=O)C1NC(CC(C)(C)C)C2(C(=O)Nc3ccncc32)C1c1cccc(Cl)c1F
• InChI: InChI=1S/C30H31ClFN5O4/c1-29(2,3)13-22-30(17-14-34-11-10-19(17)36-28(30)40)23(16-6-5-7-18(31)24(16)32)25(37-22)27(39)35-20-9-8-15(26(33)38)12-21(20)41-4/h5-12,14,22-23,25,37H,13H2,1-4H3,(H2,33,38)(H,35,39)(H,36,40)
• InChIKey: JZJSBNKVPGNXHW-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 135.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.06
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide?

The IUPAC name of N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide (CID 66760052) is N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide.

What is the SMILES notation for N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide?

The canonical SMILES for N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide is COc1cc(C(N)=O)ccc1NC(=O)C1NC(CC(C)(C)C)C2(C(=O)Nc3ccncc32)C1c1cccc(Cl)c1F.

What is the InChIKey of N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide?

The InChIKey is JZJSBNKVPGNXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN5O4/c1-29(2,3)13-22-30(17-14-34-11-10-19(17)36-28(30)40)23(16-6-5-7-18(31)24(16)32)25(37-22)27(39)35-20-9-8-15(26(33)38)12-21(20)41-4/h5-12,14,22-23,25,37H,13H2,1-4H3,(H2,33,38)(H,35,39)(H,36,40).

What are the key properties of N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide?

N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 580.06 g/mol, XLogP of 4.37, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 66760052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).