5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methanamine

C24H15F8N5O — CID 157235483

IUPAC5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methanamine
SMILESNCc1cc(-c2ccc(C(F)(F)F)nc2)ncc1F.O=Cc1cc(-c2ccc(C(F)(F)F)nc2)ncc1F
InChIInChI=1S/C12H9F4N3.C12H6F4N2O/c13-9-6-18-10(3-8(9)4-17)7-1-2-11(19-5-7)12(14,15)16;13-9-5-17-10(3-8(9)6-19)7-1-2-11(18-4-7)12(14,15)16/h1-3,5-6H,4,17H2;1-6H
InChIKeyAUOVTPXXLQIEGF-UHFFFAOYSA-N
MW541.40 g/mol
LogP5.87
Rot. Bonds4

About 5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methanamine

5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methanamine (PubChem CID 157235483) has the molecular formula C24H15F8N5O and a molecular weight of 541.40 g/mol. Its IUPAC name is 5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methanamine.

Molecular Properties

Compound Name5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methanamine
PubChem CID157235483
Molecular FormulaC24H15F8N5O
Molecular Weight541.40 g/mol
Exact Mass541.11
IUPAC Name5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methanamine
SMILESNCc1cc(-c2ccc(C(F)(F)F)nc2)ncc1F.O=Cc1cc(-c2ccc(C(F)(F)F)nc2)ncc1F
InChIInChI=1S/C12H9F4N3.C12H6F4N2O/c13-9-6-18-10(3-8(9)4-17)7-1-2-11(19-5-7)12(14,15)16;13-9-5-17-10(3-8(9)6-19)7-1-2-11(18-4-7)12(14,15)16/h1-3,5-6H,4,17H2;1-6H
InChIKeyAUOVTPXXLQIEGF-UHFFFAOYSA-N
XLogP5.87
TPSA94.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.40
LogP ≤ 55.87
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

3-(3-fluoro-2-pyridinyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide
CID 145989272
[4-Fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone
CID 163385523
[4-Fluoro-4-[[6-(fluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone
CID 163385652
[4-[[6-(Difluoromethyl)-3-pyridinyl]methyl]-4-fluoropiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone
CID 163385857
4-([2,2':6',2''-Terpyridin]-4'-yl)benzaldehyde
CID 12118587
US10072003, Example 3-1A
CID 118911023
[2,2':6',2''-Terpyridine]-4'-carbaldehyde
CID 11276986
5,5',5''-(Benzene-1,3,5-triyl)tripicolinaldehyde
CID 102218697
Terpyridine dialdehyde
CID 140390499
N-([2,4'-bipyridin]-3-ylmethyl)isonicotinamide
CID 91816004
N-([2,4'-bipyridin]-4-ylmethyl)isonicotinamide
CID 119100845
6-[1-(4-Fluorophenyl)-2,2-dipyridin-3-ylethyl]pyridine-2-carboxamide
CID 11675661

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methanamine?
The IUPAC name of 5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methanamine (CID 157235483) is 5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methanamine.
What is the SMILES notation for 5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methanamine?
The canonical SMILES for 5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methanamine is NCc1cc(-c2ccc(C(F)(F)F)nc2)ncc1F.O=Cc1cc(-c2ccc(C(F)(F)F)nc2)ncc1F.
What is the InChIKey of 5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methanamine?
The InChIKey is AUOVTPXXLQIEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4N3.C12H6F4N2O/c13-9-6-18-10(3-8(9)4-17)7-1-2-11(19-5-7)12(14,15)16;13-9-5-17-10(3-8(9)6-19)7-1-2-11(18-4-7)12(14,15)16/h1-3,5-6H,4,17H2;1-6H.
What are the key properties of 5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methanamine?
5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methanamine has a molecular weight of 541.40 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methanamine is sourced from PubChem (CID 157235483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).