6-pyridin-3-yl-8-[3-(trifluoromethyl)anilino]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde

C21H15F3N4O — CID 175269555

IUPAC6-pyridin-3-yl-8-[3-(trifluoromethyl)anilino]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
SMILESO=CC1NC=Cc2cc(-c3cccnc3)nc(Nc3cccc(C(F)(F)F)c3)c21
InChIInChI=1S/C21H15F3N4O/c22-21(23,24)15-4-1-5-16(10-15)27-20-19-13(6-8-26-18(19)12-29)9-17(28-20)14-3-2-7-25-11-14/h1-12,18,26H,(H,27,28)
InChIKeyLNFVHLCRDOHHNQ-UHFFFAOYSA-N
MW396.37 g/mol
LogP4.72
Rot. Bonds4

About 6-pyridin-3-yl-8-[3-(trifluoromethyl)anilino]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde

6-pyridin-3-yl-8-[3-(trifluoromethyl)anilino]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde (PubChem CID 175269555) has the molecular formula C21H15F3N4O and a molecular weight of 396.37 g/mol. Its IUPAC name is 6-pyridin-3-yl-8-[3-(trifluoromethyl)anilino]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde.

Molecular Properties

Compound Name6-pyridin-3-yl-8-[3-(trifluoromethyl)anilino]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
PubChem CID175269555
Molecular FormulaC21H15F3N4O
Molecular Weight396.37 g/mol
Exact Mass396.12
IUPAC Name6-pyridin-3-yl-8-[3-(trifluoromethyl)anilino]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
SMILESO=CC1NC=Cc2cc(-c3cccnc3)nc(Nc3cccc(C(F)(F)F)c3)c21
InChIInChI=1S/C21H15F3N4O/c22-21(23,24)15-4-1-5-16(10-15)27-20-19-13(6-8-26-18(19)12-29)9-17(28-20)14-3-2-7-25-11-14/h1-12,18,26H,(H,27,28)
InChIKeyLNFVHLCRDOHHNQ-UHFFFAOYSA-N
XLogP4.72
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-anilino-5-[3-(trifluoromethyl)phenyl]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
CID 174626568
8-(4-morpholin-4-ylanilino)-6-phenyl-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
CID 174626645
8-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-6-(2-methoxypyrimidin-5-yl)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
CID 175269441
6-(6-methoxypyrazin-2-yl)-8-[4-(2-methyl-4-pyridinyl)anilino]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
CID 174626567
6-[2-(methylamino)pyrimidin-5-yl]-8-(4-piperidin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
CID 175269497
8-(2-pentoxyanilino)-6-(pyridin-3-ylamino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
CID 174626666
tert-butyl N-[(6S)-2-pyridin-3-yl-4-[3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate
CID 95802131
8-anilino-5-phenyl-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
CID 174612331
8-anilino-5-(3-methoxyphenyl)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
CID 175267077
4-N-pyridin-3-yl-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 71286698
5-(aminomethyl)-4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 88887698
4-pyridin-4-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 14347000

Frequently Asked Questions

What is the IUPAC name of 6-pyridin-3-yl-8-[3-(trifluoromethyl)anilino]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?
The IUPAC name of 6-pyridin-3-yl-8-[3-(trifluoromethyl)anilino]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde (CID 175269555) is 6-pyridin-3-yl-8-[3-(trifluoromethyl)anilino]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde.
What is the SMILES notation for 6-pyridin-3-yl-8-[3-(trifluoromethyl)anilino]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?
The canonical SMILES for 6-pyridin-3-yl-8-[3-(trifluoromethyl)anilino]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde is O=CC1NC=Cc2cc(-c3cccnc3)nc(Nc3cccc(C(F)(F)F)c3)c21.
What is the InChIKey of 6-pyridin-3-yl-8-[3-(trifluoromethyl)anilino]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?
The InChIKey is LNFVHLCRDOHHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O/c22-21(23,24)15-4-1-5-16(10-15)27-20-19-13(6-8-26-18(19)12-29)9-17(28-20)14-3-2-7-25-11-14/h1-12,18,26H,(H,27,28).
What are the key properties of 6-pyridin-3-yl-8-[3-(trifluoromethyl)anilino]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?
6-pyridin-3-yl-8-[3-(trifluoromethyl)anilino]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde has a molecular weight of 396.37 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyridin-3-yl-8-[3-(trifluoromethyl)anilino]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde is sourced from PubChem (CID 175269555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).