N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(5-fluoro-3-pyridinyl)-1-methylpyrrole-2-carboxamide

C17H19FN4O — CID 20585485

IUPACN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(5-fluoro-3-pyridinyl)-1-methylpyrrole-2-carboxamide
SMILESCn1c(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3)ccc1-c1cncc(F)c1
InChIInChI=1S/C17H19FN4O/c1-22-15(10-6-11(18)9-19-8-10)4-5-16(22)17(23)21-14-7-12-2-3-13(14)20-12/h4-6,8-9,12-14,20H,2-3,7H2,1H3,(H,21,23)/t12-,13+,14-/m1/s1
InChIKeyFFCFERMOLICTPK-HZSPNIEDSA-N
MW314.36 g/mol
LogP1.85
Rot. Bonds3

About N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(5-fluoro-3-pyridinyl)-1-methylpyrrole-2-carboxamide

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(5-fluoro-3-pyridinyl)-1-methylpyrrole-2-carboxamide (PubChem CID 20585485) has the molecular formula C17H19FN4O and a molecular weight of 314.36 g/mol. Its IUPAC name is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(5-fluoro-3-pyridinyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(5-fluoro-3-pyridinyl)-1-methylpyrrole-2-carboxamide
PubChem CID20585485
Molecular FormulaC17H19FN4O
Molecular Weight314.36 g/mol
Exact Mass314.15
IUPAC NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(5-fluoro-3-pyridinyl)-1-methylpyrrole-2-carboxamide
SMILESCn1c(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3)ccc1-c1cncc(F)c1
InChIInChI=1S/C17H19FN4O/c1-22-15(10-6-11(18)9-19-8-10)4-5-16(22)17(23)21-14-7-12-2-3-13(14)20-12/h4-6,8-9,12-14,20H,2-3,7H2,1H3,(H,21,23)/t12-,13+,14-/m1/s1
InChIKeyFFCFERMOLICTPK-HZSPNIEDSA-N
XLogP1.85
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(5-fluoro-3-pyridinyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(5-fluoro-3-pyridinyl)-1-methylpyrrole-2-carboxamide (CID 20585485) is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(5-fluoro-3-pyridinyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(5-fluoro-3-pyridinyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(5-fluoro-3-pyridinyl)-1-methylpyrrole-2-carboxamide is Cn1c(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3)ccc1-c1cncc(F)c1.
What is the InChIKey of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(5-fluoro-3-pyridinyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is FFCFERMOLICTPK-HZSPNIEDSA-N. The full InChI is InChI=1S/C17H19FN4O/c1-22-15(10-6-11(18)9-19-8-10)4-5-16(22)17(23)21-14-7-12-2-3-13(14)20-12/h4-6,8-9,12-14,20H,2-3,7H2,1H3,(H,21,23)/t12-,13+,14-/m1/s1.
What are the key properties of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(5-fluoro-3-pyridinyl)-1-methylpyrrole-2-carboxamide?
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(5-fluoro-3-pyridinyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 314.36 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(5-fluoro-3-pyridinyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 20585485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).