7-(trifluoromethyl)-1,8-naphthyridine-3-carbaldehyde;[7-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanamine

C20H13F6N5O — CID 87802255

IUPAC7-(trifluoromethyl)-1,8-naphthyridine-3-carbaldehyde;[7-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanamine
SMILESNCc1cnc2nc(C(F)(F)F)ccc2c1.O=Cc1cnc2nc(C(F)(F)F)ccc2c1
InChIInChI=1S/C10H8F3N3.C10H5F3N2O/c11-10(12,13)8-2-1-7-3-6(4-14)5-15-9(7)16-8;11-10(12,13)8-2-1-7-3-6(5-16)4-14-9(7)15-8/h1-3,5H,4,14H2;1-5H
InChIKeyMCKXVGBSGQYSOF-UHFFFAOYSA-N
MW453.35 g/mol
LogP4.57
Rot. Bonds2

About 7-(trifluoromethyl)-1,8-naphthyridine-3-carbaldehyde;[7-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanamine

7-(trifluoromethyl)-1,8-naphthyridine-3-carbaldehyde;[7-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanamine (PubChem CID 87802255) has the molecular formula C20H13F6N5O and a molecular weight of 453.35 g/mol. Its IUPAC name is 7-(trifluoromethyl)-1,8-naphthyridine-3-carbaldehyde;[7-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanamine.

Molecular Properties

Compound Name7-(trifluoromethyl)-1,8-naphthyridine-3-carbaldehyde;[7-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanamine
PubChem CID87802255
Molecular FormulaC20H13F6N5O
Molecular Weight453.35 g/mol
Exact Mass453.10
IUPAC Name7-(trifluoromethyl)-1,8-naphthyridine-3-carbaldehyde;[7-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanamine
SMILESNCc1cnc2nc(C(F)(F)F)ccc2c1.O=Cc1cnc2nc(C(F)(F)F)ccc2c1
InChIInChI=1S/C10H8F3N3.C10H5F3N2O/c11-10(12,13)8-2-1-7-3-6(4-14)5-15-9(7)16-8;11-10(12,13)8-2-1-7-3-6(5-16)4-14-9(7)15-8/h1-3,5H,4,14H2;1-5H
InChIKeyMCKXVGBSGQYSOF-UHFFFAOYSA-N
XLogP4.57
TPSA94.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(Trifluoromethyl)-6-(8-(5-(trifluoromethyl)pyridin-2-ylamino)pyrido[2,3-b]pyrazin-3-yl)nicotinamide
CID 46911175
(3R)-3-amino-1-[4-(1,8-naphthyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 70693040
N-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]-4-(1,8-naphthyridin-2-yl)butanamide
CID 71462033
N-(5-fluoro-2-pyridinyl)-6-[fluoro(pyrimidin-5-yl)methyl]quinoline-8-carboxamide
CID 118400860
6-[difluoro(pyrimidin-5-yl)methyl]-N-(5-fluoropyridin-2-yl)quinoline-8-carboxamide
CID 118400862
7-amino-6-iodo-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]-1,8-naphthyridine-3-carboxamide
CID 156830432
4-[3-(4-Trifluoromethyl-pyridin-2-ylamino)-benzylamino]-quinazoline-8-carboxylic acid amide
CID 66761998
[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(1,8-naphthyridin-2-yl)methanone
CID 119098969
US10927111, Example 32
CID 155253597
US10927111, Example 46
CID 155253617
US10927111, Example 45
CID 155253676
US10927111, Example 44
CID 155253748

Frequently Asked Questions

What is the IUPAC name of 7-(trifluoromethyl)-1,8-naphthyridine-3-carbaldehyde;[7-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanamine?
The IUPAC name of 7-(trifluoromethyl)-1,8-naphthyridine-3-carbaldehyde;[7-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanamine (CID 87802255) is 7-(trifluoromethyl)-1,8-naphthyridine-3-carbaldehyde;[7-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanamine.
What is the SMILES notation for 7-(trifluoromethyl)-1,8-naphthyridine-3-carbaldehyde;[7-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanamine?
The canonical SMILES for 7-(trifluoromethyl)-1,8-naphthyridine-3-carbaldehyde;[7-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanamine is NCc1cnc2nc(C(F)(F)F)ccc2c1.O=Cc1cnc2nc(C(F)(F)F)ccc2c1.
What is the InChIKey of 7-(trifluoromethyl)-1,8-naphthyridine-3-carbaldehyde;[7-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanamine?
The InChIKey is MCKXVGBSGQYSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3.C10H5F3N2O/c11-10(12,13)8-2-1-7-3-6(4-14)5-15-9(7)16-8;11-10(12,13)8-2-1-7-3-6(5-16)4-14-9(7)15-8/h1-3,5H,4,14H2;1-5H.
What are the key properties of 7-(trifluoromethyl)-1,8-naphthyridine-3-carbaldehyde;[7-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanamine?
7-(trifluoromethyl)-1,8-naphthyridine-3-carbaldehyde;[7-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanamine has a molecular weight of 453.35 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethyl)-1,8-naphthyridine-3-carbaldehyde;[7-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanamine is sourced from PubChem (CID 87802255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).