5-(2-fluoro-4-pyridinyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1H-pyrrole-2-carboxamide

C18H21FN4O — CID 18181990

IUPAC5-(2-fluoro-4-pyridinyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1H-pyrrole-2-carboxamide
SMILESCC1C(NC(=O)c2ccc(-c3ccnc(F)c3)[nH]2)C2CCN1CC2
InChIInChI=1S/C18H21FN4O/c1-11-17(12-5-8-23(11)9-6-12)22-18(24)15-3-2-14(21-15)13-4-7-20-16(19)10-13/h2-4,7,10-12,17,21H,5-6,8-9H2,1H3,(H,22,24)
InChIKeyFDJYWZWWCWVQMU-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.43
Rot. Bonds3

About 5-(2-fluoro-4-pyridinyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1H-pyrrole-2-carboxamide

5-(2-fluoro-4-pyridinyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1H-pyrrole-2-carboxamide (PubChem CID 18181990) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is 5-(2-fluoro-4-pyridinyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name5-(2-fluoro-4-pyridinyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1H-pyrrole-2-carboxamide
PubChem CID18181990
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name5-(2-fluoro-4-pyridinyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1H-pyrrole-2-carboxamide
SMILESCC1C(NC(=O)c2ccc(-c3ccnc(F)c3)[nH]2)C2CCN1CC2
InChIInChI=1S/C18H21FN4O/c1-11-17(12-5-8-23(11)9-6-12)22-18(24)15-3-2-14(21-15)13-4-7-20-16(19)10-13/h2-4,7,10-12,17,21H,5-6,8-9H2,1H3,(H,22,24)
InChIKeyFDJYWZWWCWVQMU-UHFFFAOYSA-N
XLogP2.43
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-4-pyridinyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 5-(2-fluoro-4-pyridinyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1H-pyrrole-2-carboxamide (CID 18181990) is 5-(2-fluoro-4-pyridinyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 5-(2-fluoro-4-pyridinyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 5-(2-fluoro-4-pyridinyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1H-pyrrole-2-carboxamide is CC1C(NC(=O)c2ccc(-c3ccnc(F)c3)[nH]2)C2CCN1CC2.
What is the InChIKey of 5-(2-fluoro-4-pyridinyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is FDJYWZWWCWVQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O/c1-11-17(12-5-8-23(11)9-6-12)22-18(24)15-3-2-14(21-15)13-4-7-20-16(19)10-13/h2-4,7,10-12,17,21H,5-6,8-9H2,1H3,(H,22,24).
What are the key properties of 5-(2-fluoro-4-pyridinyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1H-pyrrole-2-carboxamide?
5-(2-fluoro-4-pyridinyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 328.39 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-4-pyridinyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 18181990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).