2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide

C25H27FN4O4 — CID 10073224

IUPAC2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide
SMILESCNC(=O)C(=O)c1cn(C)c2nc(OC)c(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc12
InChIInChI=1S/C25H27FN4O4/c1-27-23(32)21(31)20-14-29(2)22-18(20)13-19(24(28-22)34-3)25(33)30-10-8-16(9-11-30)12-15-4-6-17(26)7-5-15/h4-7,13-14,16H,8-12H2,1-3H3,(H,27,32)
InChIKeyZLCQIOTYDTYWSM-UHFFFAOYSA-N
MW466.51 g/mol
LogP2.74
Rot. Bonds6

About 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide

2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide (PubChem CID 10073224) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide
PubChem CID10073224
Molecular FormulaC25H27FN4O4
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC Name2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide
SMILESCNC(=O)C(=O)c1cn(C)c2nc(OC)c(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc12
InChIInChI=1S/C25H27FN4O4/c1-27-23(32)21(31)20-14-29(2)22-18(20)13-19(24(28-22)34-3)25(33)30-10-8-16(9-11-30)12-15-4-6-17(26)7-5-15/h4-7,13-14,16H,8-12H2,1-3H3,(H,27,32)
InChIKeyZLCQIOTYDTYWSM-UHFFFAOYSA-N
XLogP2.74
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide?
The IUPAC name of 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide (CID 10073224) is 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide.
What is the SMILES notation for 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide?
The canonical SMILES for 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide is CNC(=O)C(=O)c1cn(C)c2nc(OC)c(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc12.
What is the InChIKey of 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide?
The InChIKey is ZLCQIOTYDTYWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4/c1-27-23(32)21(31)20-14-29(2)22-18(20)13-19(24(28-22)34-3)25(33)30-10-8-16(9-11-30)12-15-4-6-17(26)7-5-15/h4-7,13-14,16H,8-12H2,1-3H3,(H,27,32).
What are the key properties of 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide?
2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide has a molecular weight of 466.51 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide is sourced from PubChem (CID 10073224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).