N-[(4-fluorophenyl)methyl]-5-(3-pyrrolidin-1-ylpropoxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C22H25FN4O2 — CID 16727337

IUPACN-[(4-fluorophenyl)methyl]-5-(3-pyrrolidin-1-ylpropoxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cc2cc(OCCCN3CCCC3)cnc2[nH]1
InChIInChI=1S/C22H25FN4O2/c23-18-6-4-16(5-7-18)14-25-22(28)20-13-17-12-19(15-24-21(17)26-20)29-11-3-10-27-8-1-2-9-27/h4-7,12-13,15H,1-3,8-11,14H2,(H,24,26)(H,25,28)
InChIKeyKEDDZGCCSUKUBE-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.50
Rot. Bonds8

About N-[(4-fluorophenyl)methyl]-5-(3-pyrrolidin-1-ylpropoxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

N-[(4-fluorophenyl)methyl]-5-(3-pyrrolidin-1-ylpropoxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 16727337) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-(3-pyrrolidin-1-ylpropoxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-(3-pyrrolidin-1-ylpropoxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID16727337
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC NameN-[(4-fluorophenyl)methyl]-5-(3-pyrrolidin-1-ylpropoxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cc2cc(OCCCN3CCCC3)cnc2[nH]1
InChIInChI=1S/C22H25FN4O2/c23-18-6-4-16(5-7-18)14-25-22(28)20-13-17-12-19(15-24-21(17)26-20)29-11-3-10-27-8-1-2-9-27/h4-7,12-13,15H,1-3,8-11,14H2,(H,24,26)(H,25,28)
InChIKeyKEDDZGCCSUKUBE-UHFFFAOYSA-N
XLogP3.50
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-(3-pyrrolidin-1-ylpropoxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-(3-pyrrolidin-1-ylpropoxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 16727337) is N-[(4-fluorophenyl)methyl]-5-(3-pyrrolidin-1-ylpropoxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-(3-pyrrolidin-1-ylpropoxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-(3-pyrrolidin-1-ylpropoxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is O=C(NCc1ccc(F)cc1)c1cc2cc(OCCCN3CCCC3)cnc2[nH]1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-(3-pyrrolidin-1-ylpropoxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is KEDDZGCCSUKUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c23-18-6-4-16(5-7-18)14-25-22(28)20-13-17-12-19(15-24-21(17)26-20)29-11-3-10-27-8-1-2-9-27/h4-7,12-13,15H,1-3,8-11,14H2,(H,24,26)(H,25,28).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-(3-pyrrolidin-1-ylpropoxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
N-[(4-fluorophenyl)methyl]-5-(3-pyrrolidin-1-ylpropoxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-(3-pyrrolidin-1-ylpropoxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 16727337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).