2-(ethylaminomethyl)-4-[6-[(3R)-3-(fluoromethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]benzaldehyde

C25H31FN4O2 — CID 167390455

IUPAC2-(ethylaminomethyl)-4-[6-[(3R)-3-(fluoromethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]benzaldehyde
SMILESCCNCc1cc(N2CCCc3cc(C(=O)N4CCC[C@@H](CF)C4)cnc32)ccc1C=O
InChIInChI=1S/C25H31FN4O2/c1-2-27-14-21-12-23(8-7-20(21)17-31)30-10-4-6-19-11-22(15-28-24(19)30)25(32)29-9-3-5-18(13-26)16-29/h7-8,11-12,15,17-18,27H,2-6,9-10,13-14,16H2,1H3/t18-/m0/s1
InChIKeyVUXNLSPYDJKFSU-SFHVURJKSA-N
MW438.55 g/mol
LogP3.91
Rot. Bonds7

About 2-(ethylaminomethyl)-4-[6-[(3R)-3-(fluoromethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]benzaldehyde

2-(ethylaminomethyl)-4-[6-[(3R)-3-(fluoromethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]benzaldehyde (PubChem CID 167390455) has the molecular formula C25H31FN4O2 and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-(ethylaminomethyl)-4-[6-[(3R)-3-(fluoromethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]benzaldehyde.

Molecular Properties

Compound Name2-(ethylaminomethyl)-4-[6-[(3R)-3-(fluoromethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]benzaldehyde
PubChem CID167390455
Molecular FormulaC25H31FN4O2
Molecular Weight438.55 g/mol
Exact Mass438.24
IUPAC Name2-(ethylaminomethyl)-4-[6-[(3R)-3-(fluoromethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]benzaldehyde
SMILESCCNCc1cc(N2CCCc3cc(C(=O)N4CCC[C@@H](CF)C4)cnc32)ccc1C=O
InChIInChI=1S/C25H31FN4O2/c1-2-27-14-21-12-23(8-7-20(21)17-31)30-10-4-6-19-11-22(15-28-24(19)30)25(32)29-9-3-5-18(13-26)16-29/h7-8,11-12,15,17-18,27H,2-6,9-10,13-14,16H2,1H3/t18-/m0/s1
InChIKeyVUXNLSPYDJKFSU-SFHVURJKSA-N
XLogP3.91
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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
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
4-[6-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]benzoic acid
CID 154994854
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
[3-(fluoromethyl)pyrrolidin-1-yl]-quinoxalin-6-ylmethanone
CID 163348189
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
4-[6-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]benzenecarboximidamide
CID 166886356
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-ethoxyethyl)-5-[6-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-3H-isoindol-1-one
CID 154994948
3-[1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid
CID 72856458
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
2-[6-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]benzoic acid
CID 154994962

Frequently Asked Questions

What is the IUPAC name of 2-(ethylaminomethyl)-4-[6-[(3R)-3-(fluoromethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]benzaldehyde?
The IUPAC name of 2-(ethylaminomethyl)-4-[6-[(3R)-3-(fluoromethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]benzaldehyde (CID 167390455) is 2-(ethylaminomethyl)-4-[6-[(3R)-3-(fluoromethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]benzaldehyde.
What is the SMILES notation for 2-(ethylaminomethyl)-4-[6-[(3R)-3-(fluoromethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]benzaldehyde?
The canonical SMILES for 2-(ethylaminomethyl)-4-[6-[(3R)-3-(fluoromethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]benzaldehyde is CCNCc1cc(N2CCCc3cc(C(=O)N4CCC[C@@H](CF)C4)cnc32)ccc1C=O.
What is the InChIKey of 2-(ethylaminomethyl)-4-[6-[(3R)-3-(fluoromethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]benzaldehyde?
The InChIKey is VUXNLSPYDJKFSU-SFHVURJKSA-N. The full InChI is InChI=1S/C25H31FN4O2/c1-2-27-14-21-12-23(8-7-20(21)17-31)30-10-4-6-19-11-22(15-28-24(19)30)25(32)29-9-3-5-18(13-26)16-29/h7-8,11-12,15,17-18,27H,2-6,9-10,13-14,16H2,1H3/t18-/m0/s1.
What are the key properties of 2-(ethylaminomethyl)-4-[6-[(3R)-3-(fluoromethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]benzaldehyde?
2-(ethylaminomethyl)-4-[6-[(3R)-3-(fluoromethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]benzaldehyde has a molecular weight of 438.55 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylaminomethyl)-4-[6-[(3R)-3-(fluoromethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]benzaldehyde is sourced from PubChem (CID 167390455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).