methyl N-(3-fluorophenyl)-N-[3-[1-(2-oxobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate

C24H23FN4O4 — CID 122553728

About methyl N-(3-fluorophenyl)-N-[3-[1-(2-oxobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate

methyl N-(3-fluorophenyl)-N-[3-[1-(2-oxobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (PubChem CID 122553728) has the molecular formula C24H23FN4O4 and a molecular weight of 450.47 g/mol. Its IUPAC name is methyl N-(3-fluorophenyl)-N-[3-[1-(2-oxobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-(3-fluorophenyl)-N-[3-[1-(2-oxobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
• PubChem CID: 122553728
• Molecular Formula: C24H23FN4O4
• Molecular Weight: 450.47 g/mol
• Exact Mass: 450.17
• IUPAC Name: methyl N-(3-fluorophenyl)-N-[3-[1-(2-oxobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
• SMILES: CCC(=O)C(=O)N1CC=C(c2c[nH]c3ncc(N(C(=O)OC)c4cccc(F)c4)cc23)CC1
• InChI: InChI=1S/C24H23FN4O4/c1-3-21(30)23(31)28-9-7-15(8-10-28)20-14-27-22-19(20)12-18(13-26-22)29(24(32)33-2)17-6-4-5-16(25)11-17/h4-7,11-14H,3,8-10H2,1-2H3,(H,26,27)
• InChIKey: ZWOMEYRFPIYZQS-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 95.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.47
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-(3-fluorophenyl)-N-[3-[1-(2-oxobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?

The IUPAC name of methyl N-(3-fluorophenyl)-N-[3-[1-(2-oxobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (CID 122553728) is methyl N-(3-fluorophenyl)-N-[3-[1-(2-oxobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.

What is the SMILES notation for methyl N-(3-fluorophenyl)-N-[3-[1-(2-oxobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?

The canonical SMILES for methyl N-(3-fluorophenyl)-N-[3-[1-(2-oxobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is CCC(=O)C(=O)N1CC=C(c2c[nH]c3ncc(N(C(=O)OC)c4cccc(F)c4)cc23)CC1.

What is the InChIKey of methyl N-(3-fluorophenyl)-N-[3-[1-(2-oxobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?

The InChIKey is ZWOMEYRFPIYZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O4/c1-3-21(30)23(31)28-9-7-15(8-10-28)20-14-27-22-19(20)12-18(13-26-22)29(24(32)33-2)17-6-4-5-16(25)11-17/h4-7,11-14H,3,8-10H2,1-2H3,(H,26,27).

What are the key properties of methyl N-(3-fluorophenyl)-N-[3-[1-(2-oxobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?

methyl N-(3-fluorophenyl)-N-[3-[1-(2-oxobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate has a molecular weight of 450.47 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-(3-fluorophenyl)-N-[3-[1-(2-oxobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is sourced from PubChem (CID 122553728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).