4-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-pyrrolidine]-2-yl)-2-pyridinyl]benzamide

C22H20FN5O2 — CID 57396965

IUPAC4-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-pyrrolidine]-2-yl)-2-pyridinyl]benzamide
SMILESO=C(Nc1cc(-c2cc3c([nH]2)C2(CCNC2)CNC3=O)ccn1)c1ccc(F)cc1
InChIInChI=1S/C22H20FN5O2/c23-15-3-1-13(2-4-15)20(29)28-18-9-14(5-7-25-18)17-10-16-19(27-17)22(6-8-24-11-22)12-26-21(16)30/h1-5,7,9-10,24,27H,6,8,11-12H2,(H,26,30)(H,25,28,29)
InChIKeyWAHGXXOQYXBZOI-UHFFFAOYSA-N
MW405.43 g/mol
LogP2.44
Rot. Bonds3

About 4-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-pyrrolidine]-2-yl)-2-pyridinyl]benzamide

4-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-pyrrolidine]-2-yl)-2-pyridinyl]benzamide (PubChem CID 57396965) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 4-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-pyrrolidine]-2-yl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-pyrrolidine]-2-yl)-2-pyridinyl]benzamide
PubChem CID57396965
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name4-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-pyrrolidine]-2-yl)-2-pyridinyl]benzamide
SMILESO=C(Nc1cc(-c2cc3c([nH]2)C2(CCNC2)CNC3=O)ccn1)c1ccc(F)cc1
InChIInChI=1S/C22H20FN5O2/c23-15-3-1-13(2-4-15)20(29)28-18-9-14(5-7-25-18)17-10-16-19(27-17)22(6-8-24-11-22)12-26-21(16)30/h1-5,7,9-10,24,27H,6,8,11-12H2,(H,26,30)(H,25,28,29)
InChIKeyWAHGXXOQYXBZOI-UHFFFAOYSA-N
XLogP2.44
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-pyrrolidine]-2-yl)-2-pyridinyl]benzamide?
The IUPAC name of 4-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-pyrrolidine]-2-yl)-2-pyridinyl]benzamide (CID 57396965) is 4-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-pyrrolidine]-2-yl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-pyrrolidine]-2-yl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-pyrrolidine]-2-yl)-2-pyridinyl]benzamide is O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNC2)CNC3=O)ccn1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-pyrrolidine]-2-yl)-2-pyridinyl]benzamide?
The InChIKey is WAHGXXOQYXBZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2/c23-15-3-1-13(2-4-15)20(29)28-18-9-14(5-7-25-18)17-10-16-19(27-17)22(6-8-24-11-22)12-26-21(16)30/h1-5,7,9-10,24,27H,6,8,11-12H2,(H,26,30)(H,25,28,29).
What are the key properties of 4-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-pyrrolidine]-2-yl)-2-pyridinyl]benzamide?
4-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-pyrrolidine]-2-yl)-2-pyridinyl]benzamide has a molecular weight of 405.43 g/mol, XLogP of 2.44, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-pyrrolidine]-2-yl)-2-pyridinyl]benzamide is sourced from PubChem (CID 57396965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).