N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(6-fluoro-2-pyridinyl)-1H-pyrrole-2-carboxamide

C17H19FN4O — CID 18337414

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(6-fluoro-2-pyridinyl)-1H-pyrrole-2-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1ccc(-c2cccc(F)n2)[nH]1
InChIInChI=1S/C17H19FN4O/c18-16-3-1-2-12(20-16)13-4-5-14(19-13)17(23)21-15-10-22-8-6-11(15)7-9-22/h1-5,11,15,19H,6-10H2,(H,21,23)/t15-/m0/s1
InChIKeyCIWVUHUQJCMUQB-HNNXBMFYSA-N
MW314.36 g/mol
LogP2.04
Rot. Bonds3

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(6-fluoro-2-pyridinyl)-1H-pyrrole-2-carboxamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(6-fluoro-2-pyridinyl)-1H-pyrrole-2-carboxamide (PubChem CID 18337414) has the molecular formula C17H19FN4O and a molecular weight of 314.36 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(6-fluoro-2-pyridinyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(6-fluoro-2-pyridinyl)-1H-pyrrole-2-carboxamide
PubChem CID18337414
Molecular FormulaC17H19FN4O
Molecular Weight314.36 g/mol
Exact Mass314.15
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(6-fluoro-2-pyridinyl)-1H-pyrrole-2-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1ccc(-c2cccc(F)n2)[nH]1
InChIInChI=1S/C17H19FN4O/c18-16-3-1-2-12(20-16)13-4-5-14(19-13)17(23)21-15-10-22-8-6-11(15)7-9-22/h1-5,11,15,19H,6-10H2,(H,21,23)/t15-/m0/s1
InChIKeyCIWVUHUQJCMUQB-HNNXBMFYSA-N
XLogP2.04
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.04
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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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-fluorophenyl)-1H-pyrrole-2-carboxamide
CID 18181918
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(6-fluoro-3-pyridinyl)-1H-pyrrole-2-carboxamide
CID 18180464
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-fluoro-3-pyridinyl)-1H-pyrrole-2-carboxamide
CID 18181920
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylphenyl)-1H-pyrrole-2-carboxamide
CID 18181958
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(3-fluorophenyl)benzamide
CID 67326377
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-fluorophenoxy)-1,3-oxazole-2-carboxamide
CID 70025865
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-5-fluoropyridine-2-carboxamide
CID 22243459
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]quinoline-8-carboxamide
CID 69380368
N-(1-azabicyclo[2.2.2]octan-3-yl)phenazine-2-carboxamide
CID 12985341
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-6-fluoropyridine-2-carboxamide
CID 22243337
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-4-fluoropyrimidine-2-carboxamide
CID 22243283

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(6-fluoro-2-pyridinyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(6-fluoro-2-pyridinyl)-1H-pyrrole-2-carboxamide (CID 18337414) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(6-fluoro-2-pyridinyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(6-fluoro-2-pyridinyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(6-fluoro-2-pyridinyl)-1H-pyrrole-2-carboxamide is O=C(N[C@H]1CN2CCC1CC2)c1ccc(-c2cccc(F)n2)[nH]1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(6-fluoro-2-pyridinyl)-1H-pyrrole-2-carboxamide?
The InChIKey is CIWVUHUQJCMUQB-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19FN4O/c18-16-3-1-2-12(20-16)13-4-5-14(19-13)17(23)21-15-10-22-8-6-11(15)7-9-22/h1-5,11,15,19H,6-10H2,(H,21,23)/t15-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(6-fluoro-2-pyridinyl)-1H-pyrrole-2-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(6-fluoro-2-pyridinyl)-1H-pyrrole-2-carboxamide has a molecular weight of 314.36 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(6-fluoro-2-pyridinyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 18337414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).