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

C23H22FN5O2 — CID 57403941

IUPAC3-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]benzamide
SMILESO=C(Nc1cc(-c2cc3c([nH]2)C2(CCCNC2)CNC3=O)ccn1)c1cccc(F)c1
InChIInChI=1S/C23H22FN5O2/c24-16-4-1-3-15(9-16)21(30)29-19-10-14(5-8-26-19)18-11-17-20(28-18)23(13-27-22(17)31)6-2-7-25-12-23/h1,3-5,8-11,25,28H,2,6-7,12-13H2,(H,27,31)(H,26,29,30)
InChIKeyKKJUHFUYRZTCSN-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.83
Rot. Bonds3

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

3-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]benzamide (PubChem CID 57403941) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is 3-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]benzamide
PubChem CID57403941
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name3-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]benzamide
SMILESO=C(Nc1cc(-c2cc3c([nH]2)C2(CCCNC2)CNC3=O)ccn1)c1cccc(F)c1
InChIInChI=1S/C23H22FN5O2/c24-16-4-1-3-15(9-16)21(30)29-19-10-14(5-8-26-19)18-11-17-20(28-18)23(13-27-22(17)31)6-2-7-25-12-23/h1,3-5,8-11,25,28H,2,6-7,12-13H2,(H,27,31)(H,26,29,30)
InChIKeyKKJUHFUYRZTCSN-UHFFFAOYSA-N
XLogP2.83
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]benzamide?
The IUPAC name of 3-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]benzamide (CID 57403941) is 3-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]benzamide?
The canonical SMILES for 3-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]benzamide is O=C(Nc1cc(-c2cc3c([nH]2)C2(CCCNC2)CNC3=O)ccn1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]benzamide?
The InChIKey is KKJUHFUYRZTCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c24-16-4-1-3-15(9-16)21(30)29-19-10-14(5-8-26-19)18-11-17-20(28-18)23(13-27-22(17)31)6-2-7-25-12-23/h1,3-5,8-11,25,28H,2,6-7,12-13H2,(H,27,31)(H,26,29,30).
What are the key properties of 3-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]benzamide?
3-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]benzamide has a molecular weight of 419.46 g/mol, XLogP of 2.83, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]benzamide is sourced from PubChem (CID 57403941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).