[5-amino-4-(N-amino-2-methoxyanilino)-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone

C20H20F4N4O2 — CID 129153200

IUPAC[5-amino-4-(N-amino-2-methoxyanilino)-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccccc1N(N)C1=C(N)CN(C(=O)c2cccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C20H20F4N4O2/c1-30-17-8-3-2-7-16(17)28(26)15-9-10-27(11-14(15)25)19(29)12-5-4-6-13(18(12)21)20(22,23)24/h2-8H,9-11,25-26H2,1H3
InChIKeyICTUBYLNKYYPPA-UHFFFAOYSA-N
MW424.40 g/mol
LogP3.25
Rot. Bonds4

About [5-amino-4-(N-amino-2-methoxyanilino)-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone

[5-amino-4-(N-amino-2-methoxyanilino)-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone (PubChem CID 129153200) has the molecular formula C20H20F4N4O2 and a molecular weight of 424.40 g/mol. Its IUPAC name is [5-amino-4-(N-amino-2-methoxyanilino)-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[5-amino-4-(N-amino-2-methoxyanilino)-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
PubChem CID129153200
Molecular FormulaC20H20F4N4O2
Molecular Weight424.40 g/mol
Exact Mass424.15
IUPAC Name[5-amino-4-(N-amino-2-methoxyanilino)-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccccc1N(N)C1=C(N)CN(C(=O)c2cccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C20H20F4N4O2/c1-30-17-8-3-2-7-16(17)28(26)15-9-10-27(11-14(15)25)19(29)12-5-4-6-13(18(12)21)20(22,23)24/h2-8H,9-11,25-26H2,1H3
InChIKeyICTUBYLNKYYPPA-UHFFFAOYSA-N
XLogP3.25
TPSA84.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 129152857
[5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 129152854
[5-amino-4-[(5-phenylmethoxypyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 134547397
[2-fluoro-3-(trifluoromethyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103532722
(3,3-dimethylpyrrolidin-1-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 79885630
(4-ethylpiperazin-1-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 79884120
[2-fluoro-3-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 79885733
ethyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91730817
[4-(2-methoxyphenyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 2728063
2-methoxy-N-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]benzamide
CID 108549236
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 99848583
[2-fluoro-3-(trifluoromethyl)phenyl]-(2-methylmorpholin-4-yl)methanone
CID 79885901

Frequently Asked Questions

What is the IUPAC name of [5-amino-4-(N-amino-2-methoxyanilino)-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [5-amino-4-(N-amino-2-methoxyanilino)-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone (CID 129153200) is [5-amino-4-(N-amino-2-methoxyanilino)-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [5-amino-4-(N-amino-2-methoxyanilino)-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [5-amino-4-(N-amino-2-methoxyanilino)-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone is COc1ccccc1N(N)C1=C(N)CN(C(=O)c2cccc(C(F)(F)F)c2F)CC1.
What is the InChIKey of [5-amino-4-(N-amino-2-methoxyanilino)-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is ICTUBYLNKYYPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N4O2/c1-30-17-8-3-2-7-16(17)28(26)15-9-10-27(11-14(15)25)19(29)12-5-4-6-13(18(12)21)20(22,23)24/h2-8H,9-11,25-26H2,1H3.
What are the key properties of [5-amino-4-(N-amino-2-methoxyanilino)-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
[5-amino-4-(N-amino-2-methoxyanilino)-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 424.40 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-4-(N-amino-2-methoxyanilino)-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 129153200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).