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

C26H31FN4O4 — CID 71179284

IUPACN-ethyl-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide
SMILESCCN(C)C(=O)C(=O)C1CNc2nc(OC)c(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc21
InChIInChI=1S/C26H31FN4O4/c1-4-30(2)26(34)22(32)21-15-28-23-19(21)14-20(24(29-23)35-3)25(33)31-11-9-17(10-12-31)13-16-5-7-18(27)8-6-16/h5-8,14,17,21H,4,9-13,15H2,1-3H3,(H,28,29)
InChIKeyLDPGZTUXIFVFOX-UHFFFAOYSA-N
MW482.56 g/mol
LogP2.88
Rot. Bonds7

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

N-ethyl-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide (PubChem CID 71179284) has the molecular formula C26H31FN4O4 and a molecular weight of 482.56 g/mol. Its IUPAC name is N-ethyl-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide.

Molecular Properties

Compound NameN-ethyl-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide
PubChem CID71179284
Molecular FormulaC26H31FN4O4
Molecular Weight482.56 g/mol
Exact Mass482.23
IUPAC NameN-ethyl-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide
SMILESCCN(C)C(=O)C(=O)C1CNc2nc(OC)c(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc21
InChIInChI=1S/C26H31FN4O4/c1-4-30(2)26(34)22(32)21-15-28-23-19(21)14-20(24(29-23)35-3)25(33)31-11-9-17(10-12-31)13-16-5-7-18(27)8-6-16/h5-8,14,17,21H,4,9-13,15H2,1-3H3,(H,28,29)
InChIKeyLDPGZTUXIFVFOX-UHFFFAOYSA-N
XLogP2.88
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 52.88
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 N-ethyl-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide?
The IUPAC name of N-ethyl-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide (CID 71179284) is N-ethyl-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide.
What is the SMILES notation for N-ethyl-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide?
The canonical SMILES for N-ethyl-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide is CCN(C)C(=O)C(=O)C1CNc2nc(OC)c(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc21.
What is the InChIKey of N-ethyl-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide?
The InChIKey is LDPGZTUXIFVFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O4/c1-4-30(2)26(34)22(32)21-15-28-23-19(21)14-20(24(29-23)35-3)25(33)31-11-9-17(10-12-31)13-16-5-7-18(27)8-6-16/h5-8,14,17,21H,4,9-13,15H2,1-3H3,(H,28,29).
What are the key properties of N-ethyl-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide?
N-ethyl-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide has a molecular weight of 482.56 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide is sourced from PubChem (CID 71179284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).