5-[6-[(3S)-3-(difluoromethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-ethyl-3H-isoindol-1-one

C25H28F2N4O2 — CID 154994586

IUPAC5-[6-[(3S)-3-(difluoromethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-ethyl-3H-isoindol-1-one
SMILESCCN1Cc2cc(N3CCCc4cc(C(=O)N5CCC[C@H](C(F)F)C5)cnc43)ccc2C1=O
InChIInChI=1S/C25H28F2N4O2/c1-2-29-15-19-12-20(7-8-21(19)25(29)33)31-10-4-5-16-11-18(13-28-23(16)31)24(32)30-9-3-6-17(14-30)22(26)27/h7-8,11-13,17,22H,2-6,9-10,14-15H2,1H3/t17-/m0/s1
InChIKeyXOPJOGAAGWDOSD-KRWDZBQOSA-N
MW454.52 g/mol
LogP4.26
Rot. Bonds4

About 5-[6-[(3S)-3-(difluoromethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-ethyl-3H-isoindol-1-one

5-[6-[(3S)-3-(difluoromethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-ethyl-3H-isoindol-1-one (PubChem CID 154994586) has the molecular formula C25H28F2N4O2 and a molecular weight of 454.52 g/mol. Its IUPAC name is 5-[6-[(3S)-3-(difluoromethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-ethyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[6-[(3S)-3-(difluoromethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-ethyl-3H-isoindol-1-one
PubChem CID154994586
Molecular FormulaC25H28F2N4O2
Molecular Weight454.52 g/mol
Exact Mass454.22
IUPAC Name5-[6-[(3S)-3-(difluoromethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-ethyl-3H-isoindol-1-one
SMILESCCN1Cc2cc(N3CCCc4cc(C(=O)N5CCC[C@H](C(F)F)C5)cnc43)ccc2C1=O
InChIInChI=1S/C25H28F2N4O2/c1-2-29-15-19-12-20(7-8-21(19)25(29)33)31-10-4-5-16-11-18(13-28-23(16)31)24(32)30-9-3-6-17(14-30)22(26)27/h7-8,11-13,17,22H,2-6,9-10,14-15H2,1H3/t17-/m0/s1
InChIKeyXOPJOGAAGWDOSD-KRWDZBQOSA-N
XLogP4.26
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-5-[6-[4-fluoro-3-methyl-4-[(E)-prop-1-enyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-3H-isoindol-1-one
CID 166887164
2-(2-ethoxyethyl)-5-[6-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-3H-isoindol-1-one
CID 154994948
2-(ethylaminomethyl)-4-[6-[(3R)-3-(fluoromethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]benzaldehyde
CID 167390455
2-(2-ethoxyethyl)-5-[6-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2,3-dihydroinden-1-one
CID 166887007
2-(2-methoxyethyl)-5-[6-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2,3-dihydroinden-1-one
CID 166886458
4-[6-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]benzoic acid
CID 154994854
5-[6-(4,4-difluoropiperidine-1-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2,3-dihydroisoindol-1-one
CID 154995043
1-[4-[6-(1,3-dihydroisoindole-2-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-ethylphenyl]-2-methylpropan-1-one
CID 166887048
2-[2-(oxetan-3-yl)ethyl]-5-[6-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2,3-dihydroinden-1-one
CID 166887023
7-[6-[(3S)-3-(fluoromethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-(methoxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 167390465
[8-(4-methoxyphenyl)-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-piperidin-1-ylmethanone
CID 154994822
6-methyl-3-[6-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyridin-7-one
CID 167390377

Frequently Asked Questions

What is the IUPAC name of 5-[6-[(3S)-3-(difluoromethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-ethyl-3H-isoindol-1-one?
The IUPAC name of 5-[6-[(3S)-3-(difluoromethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-ethyl-3H-isoindol-1-one (CID 154994586) is 5-[6-[(3S)-3-(difluoromethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-ethyl-3H-isoindol-1-one.
What is the SMILES notation for 5-[6-[(3S)-3-(difluoromethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-ethyl-3H-isoindol-1-one?
The canonical SMILES for 5-[6-[(3S)-3-(difluoromethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-ethyl-3H-isoindol-1-one is CCN1Cc2cc(N3CCCc4cc(C(=O)N5CCC[C@H](C(F)F)C5)cnc43)ccc2C1=O.
What is the InChIKey of 5-[6-[(3S)-3-(difluoromethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-ethyl-3H-isoindol-1-one?
The InChIKey is XOPJOGAAGWDOSD-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H28F2N4O2/c1-2-29-15-19-12-20(7-8-21(19)25(29)33)31-10-4-5-16-11-18(13-28-23(16)31)24(32)30-9-3-6-17(14-30)22(26)27/h7-8,11-13,17,22H,2-6,9-10,14-15H2,1H3/t17-/m0/s1.
What are the key properties of 5-[6-[(3S)-3-(difluoromethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-ethyl-3H-isoindol-1-one?
5-[6-[(3S)-3-(difluoromethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-ethyl-3H-isoindol-1-one has a molecular weight of 454.52 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(3S)-3-(difluoromethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-ethyl-3H-isoindol-1-one is sourced from PubChem (CID 154994586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).