3-[7-(4,4-difluoropiperidine-1-carbonyl)naphthalen-2-yl]-6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one

C24H21F2N3O2 — CID 154667156

IUPAC3-[7-(4,4-difluoropiperidine-1-carbonyl)naphthalen-2-yl]-6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCN1Cc2cc(-c3ccc4ccc(C(=O)N5CCC(F)(F)CC5)cc4c3)cnc2C1=O
InChIInChI=1S/C24H21F2N3O2/c1-28-14-20-12-19(13-27-21(20)23(28)31)16-4-2-15-3-5-17(11-18(15)10-16)22(30)29-8-6-24(25,26)7-9-29/h2-5,10-13H,6-9,14H2,1H3
InChIKeyXYDQTHSKAGVYJV-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.36
Rot. Bonds2

About 3-[7-(4,4-difluoropiperidine-1-carbonyl)naphthalen-2-yl]-6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one

3-[7-(4,4-difluoropiperidine-1-carbonyl)naphthalen-2-yl]-6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one (PubChem CID 154667156) has the molecular formula C24H21F2N3O2 and a molecular weight of 421.45 g/mol. Its IUPAC name is 3-[7-(4,4-difluoropiperidine-1-carbonyl)naphthalen-2-yl]-6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one.

Molecular Properties

Compound Name3-[7-(4,4-difluoropiperidine-1-carbonyl)naphthalen-2-yl]-6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one
PubChem CID154667156
Molecular FormulaC24H21F2N3O2
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name3-[7-(4,4-difluoropiperidine-1-carbonyl)naphthalen-2-yl]-6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCN1Cc2cc(-c3ccc4ccc(C(=O)N5CCC(F)(F)CC5)cc4c3)cnc2C1=O
InChIInChI=1S/C24H21F2N3O2/c1-28-14-20-12-19(13-27-21(20)23(28)31)16-4-2-15-3-5-17(11-18(15)10-16)22(30)29-8-6-24(25,26)7-9-29/h2-5,10-13H,6-9,14H2,1H3
InChIKeyXYDQTHSKAGVYJV-UHFFFAOYSA-N
XLogP4.36
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(4,4-difluoropiperidine-1-carbonyl)naphthalen-2-yl]-6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one?
The IUPAC name of 3-[7-(4,4-difluoropiperidine-1-carbonyl)naphthalen-2-yl]-6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one (CID 154667156) is 3-[7-(4,4-difluoropiperidine-1-carbonyl)naphthalen-2-yl]-6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one.
What is the SMILES notation for 3-[7-(4,4-difluoropiperidine-1-carbonyl)naphthalen-2-yl]-6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one?
The canonical SMILES for 3-[7-(4,4-difluoropiperidine-1-carbonyl)naphthalen-2-yl]-6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one is CN1Cc2cc(-c3ccc4ccc(C(=O)N5CCC(F)(F)CC5)cc4c3)cnc2C1=O.
What is the InChIKey of 3-[7-(4,4-difluoropiperidine-1-carbonyl)naphthalen-2-yl]-6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one?
The InChIKey is XYDQTHSKAGVYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O2/c1-28-14-20-12-19(13-27-21(20)23(28)31)16-4-2-15-3-5-17(11-18(15)10-16)22(30)29-8-6-24(25,26)7-9-29/h2-5,10-13H,6-9,14H2,1H3.
What are the key properties of 3-[7-(4,4-difluoropiperidine-1-carbonyl)naphthalen-2-yl]-6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one?
3-[7-(4,4-difluoropiperidine-1-carbonyl)naphthalen-2-yl]-6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one has a molecular weight of 421.45 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(4,4-difluoropiperidine-1-carbonyl)naphthalen-2-yl]-6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one is sourced from PubChem (CID 154667156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).