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

C24H23FN4O4 — CID 86300496

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

(3-fluorophenyl)methyl N-[3-[1-(2-oxobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (PubChem CID 86300496) has the molecular formula C24H23FN4O4 and a molecular weight of 450.47 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 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: (3-fluorophenyl)methyl N-[3-[1-(2-oxobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
• PubChem CID: 86300496
• Molecular Formula: C24H23FN4O4
• Molecular Weight: 450.47 g/mol
• Exact Mass: 450.17
• IUPAC Name: (3-fluorophenyl)methyl 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(NC(=O)OCc4cccc(F)c4)cc23)CC1
• InChI: InChI=1S/C24H23FN4O4/c1-2-21(30)23(31)29-8-6-16(7-9-29)20-13-27-22-19(20)11-18(12-26-22)28-24(32)33-14-15-4-3-5-17(25)10-15/h3-6,10-13H,2,7-9,14H2,1H3,(H,26,27)(H,28,32)
• InChIKey: UUBZZGJBDHGVNT-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 104.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.47
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
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 (3-fluorophenyl)methyl 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 (3-fluorophenyl)methyl N-[3-[1-(2-oxobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (CID 86300496) is (3-fluorophenyl)methyl 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 (3-fluorophenyl)methyl 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 (3-fluorophenyl)methyl 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(NC(=O)OCc4cccc(F)c4)cc23)CC1.

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

The InChIKey is UUBZZGJBDHGVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O4/c1-2-21(30)23(31)29-8-6-16(7-9-29)20-13-27-22-19(20)11-18(12-26-22)28-24(32)33-14-15-4-3-5-17(25)10-15/h3-6,10-13H,2,7-9,14H2,1H3,(H,26,27)(H,28,32).

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

(3-fluorophenyl)methyl 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 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluorophenyl)methyl 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 86300496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).