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

C18H21FN4O — CID 18337413

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(5-fluoro-3-pyridinyl)-1-methylpyrrole-2-carboxamide
SMILESCn1c(C(=O)N[C@H]2CN3CCC2CC3)ccc1-c1cncc(F)c1
InChIInChI=1S/C18H21FN4O/c1-22-16(13-8-14(19)10-20-9-13)2-3-17(22)18(24)21-15-11-23-6-4-12(15)5-7-23/h2-3,8-10,12,15H,4-7,11H2,1H3,(H,21,24)/t15-/m0/s1
InChIKeyXFGLQFNIJFGMFH-HNNXBMFYSA-N
MW328.39 g/mol
LogP2.05
Rot. Bonds3

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

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(5-fluoro-3-pyridinyl)-1-methylpyrrole-2-carboxamide (PubChem CID 18337413) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(5-fluoro-3-pyridinyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(5-fluoro-3-pyridinyl)-1-methylpyrrole-2-carboxamide
PubChem CID18337413
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(5-fluoro-3-pyridinyl)-1-methylpyrrole-2-carboxamide
SMILESCn1c(C(=O)N[C@H]2CN3CCC2CC3)ccc1-c1cncc(F)c1
InChIInChI=1S/C18H21FN4O/c1-22-16(13-8-14(19)10-20-9-13)2-3-17(22)18(24)21-15-11-23-6-4-12(15)5-7-23/h2-3,8-10,12,15H,4-7,11H2,1H3,(H,21,24)/t15-/m0/s1
InChIKeyXFGLQFNIJFGMFH-HNNXBMFYSA-N
XLogP2.05
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(5-fluoro-3-pyridinyl)-1-methylpyrrole-2-carboxamide with MolForge

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Related Compounds

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(5-fluoro-3-pyridinyl)-1-methylpyrrole-2-carboxamide
CID 20585485
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3,5-difluorophenyl)-1,3-thiazole-2-carboxamide
CID 18180833
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(3-fluorophenyl)benzamide
CID 67326377
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(3,5-difluorophenyl)-1,3-thiazole-5-carboxamide
CID 18181077
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)-6-chloro-5-fluoropyridine-2-carboxamide
CID 22243459
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)-5-chloro-4-fluoropyrimidine-2-carboxamide
CID 22243283
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)thieno[2,3-c]pyridine-5-carboxamide
CID 22047030
N-(1-azabicyclo[2.2.2]octan-3-yl)furo[2,3-c]pyridine-2-carboxamide
CID 22047383
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]furo[2,3-c]pyridine-5-(11C)carboxamide
CID 10084487

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(5-fluoro-3-pyridinyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(5-fluoro-3-pyridinyl)-1-methylpyrrole-2-carboxamide (CID 18337413) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(5-fluoro-3-pyridinyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(5-fluoro-3-pyridinyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(5-fluoro-3-pyridinyl)-1-methylpyrrole-2-carboxamide is Cn1c(C(=O)N[C@H]2CN3CCC2CC3)ccc1-c1cncc(F)c1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(5-fluoro-3-pyridinyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is XFGLQFNIJFGMFH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21FN4O/c1-22-16(13-8-14(19)10-20-9-13)2-3-17(22)18(24)21-15-11-23-6-4-12(15)5-7-23/h2-3,8-10,12,15H,4-7,11H2,1H3,(H,21,24)/t15-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(5-fluoro-3-pyridinyl)-1-methylpyrrole-2-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(5-fluoro-3-pyridinyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 328.39 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(5-fluoro-3-pyridinyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 18337413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).