2-[5-[cyclopropylidene-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide

C27H29FN4O3 — CID 143310833

About 2-[5-[cyclopropylidene-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide

2-[5-[cyclopropylidene-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide (PubChem CID 143310833) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is 2-[5-[cyclopropylidene-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[5-[cyclopropylidene-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide
• PubChem CID: 143310833
• Molecular Formula: C27H29FN4O3
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.22
• IUPAC Name: 2-[5-[cyclopropylidene-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide
• SMILES: CNC(=O)C(=O)c1c[nH]c2nc(OC)c(C(=C3CC3)N3CCC(Cc4ccc(F)cc4)CC3)cc12
• InChI: InChI=1S/C27H29FN4O3/c1-29-26(34)24(33)22-15-30-25-20(22)14-21(27(31-25)35-2)23(18-5-6-18)32-11-9-17(10-12-32)13-16-3-7-19(28)8-4-16/h3-4,7-8,14-15,17H,5-6,9-13H2,1-2H3,(H,29,34)(H,30,31)
• InChIKey: BARXXGNLZOVLNF-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.55
LogP ≤ 5	4.10
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 2-[5-[cyclopropylidene-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide?

The IUPAC name of 2-[5-[cyclopropylidene-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide (CID 143310833) is 2-[5-[cyclopropylidene-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide.

What is the SMILES notation for 2-[5-[cyclopropylidene-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide?

The canonical SMILES for 2-[5-[cyclopropylidene-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide is CNC(=O)C(=O)c1c[nH]c2nc(OC)c(C(=C3CC3)N3CCC(Cc4ccc(F)cc4)CC3)cc12.

What is the InChIKey of 2-[5-[cyclopropylidene-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide?

The InChIKey is BARXXGNLZOVLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-29-26(34)24(33)22-15-30-25-20(22)14-21(27(31-25)35-2)23(18-5-6-18)32-11-9-17(10-12-32)13-16-3-7-19(28)8-4-16/h3-4,7-8,14-15,17H,5-6,9-13H2,1-2H3,(H,29,34)(H,30,31).

What are the key properties of 2-[5-[cyclopropylidene-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide?

2-[5-[cyclopropylidene-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide has a molecular weight of 476.55 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[cyclopropylidene-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide is sourced from PubChem (CID 143310833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).