(2R)-6-[6-(3-chloroanilino)pyridazin-3-yl]-2-(2-oxopropyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-1-one

C25H21ClF3N3O2 — CID 118463276

IUPAC(2R)-6-[6-(3-chloroanilino)pyridazin-3-yl]-2-(2-oxopropyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-1-one
SMILESCC(=O)C[C@@]1(CC(F)(F)F)CCc2cc(-c3ccc(Nc4cccc(Cl)c4)nn3)ccc2C1=O
InChIInChI=1S/C25H21ClF3N3O2/c1-15(33)13-24(14-25(27,28)29)10-9-16-11-17(5-6-20(16)23(24)34)21-7-8-22(32-31-21)30-19-4-2-3-18(26)12-19/h2-8,11-12H,9-10,13-14H2,1H3,(H,30,32)/t24-/m1/s1
InChIKeyBNYQONPKRHNCKK-XMMPIXPASA-N
MW487.91 g/mol
LogP6.59
Rot. Bonds6

About (2R)-6-[6-(3-chloroanilino)pyridazin-3-yl]-2-(2-oxopropyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-1-one

(2R)-6-[6-(3-chloroanilino)pyridazin-3-yl]-2-(2-oxopropyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-1-one (PubChem CID 118463276) has the molecular formula C25H21ClF3N3O2 and a molecular weight of 487.91 g/mol. Its IUPAC name is (2R)-6-[6-(3-chloroanilino)pyridazin-3-yl]-2-(2-oxopropyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2R)-6-[6-(3-chloroanilino)pyridazin-3-yl]-2-(2-oxopropyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-1-one
PubChem CID118463276
Molecular FormulaC25H21ClF3N3O2
Molecular Weight487.91 g/mol
Exact Mass487.13
IUPAC Name(2R)-6-[6-(3-chloroanilino)pyridazin-3-yl]-2-(2-oxopropyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-1-one
SMILESCC(=O)C[C@@]1(CC(F)(F)F)CCc2cc(-c3ccc(Nc4cccc(Cl)c4)nn3)ccc2C1=O
InChIInChI=1S/C25H21ClF3N3O2/c1-15(33)13-24(14-25(27,28)29)10-9-16-11-17(5-6-20(16)23(24)34)21-7-8-22(32-31-21)30-19-4-2-3-18(26)12-19/h2-8,11-12H,9-10,13-14H2,1H3,(H,30,32)/t24-/m1/s1
InChIKeyBNYQONPKRHNCKK-XMMPIXPASA-N
XLogP6.59
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.91
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate
CID 71063101
2-[6-[4-[(4-ethylphenyl)carbamoylamino]phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid
CID 118477303
ethyl 2-[1-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetate
CID 89239979
2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71080522
2-[6-[4-(cyclohexylcarbamoylamino)phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71080495
N-(3-chlorophenyl)-6-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyridazin-3-amine
CID 53104636
N-(3-chlorophenyl)-6-hydrazinylpyridazin-3-amine
CID 59363292
2-[(2S)-2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71080439
N-(3-acetamidophenyl)-6-(3-chloroanilino)pyridazine-3-carboxamide
CID 109128669
(2S)-1-[4-[6-(3-chloroanilino)pyridazin-3-yl]benzoyl]piperidine-2-carboxylic acid
CID 66615913
N-[3-[2-(3,5-dichlorophenyl)-2-(1,1-difluoroethyl)-1-oxo-3H-inden-5-yl]phenyl]propanamide
CID 123165452
N-[(4-chlorophenyl)methyl]-3-[[6-(3-fluorophenyl)pyridazin-3-yl]amino]benzamide
CID 46322466

Frequently Asked Questions

What is the IUPAC name of (2R)-6-[6-(3-chloroanilino)pyridazin-3-yl]-2-(2-oxopropyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2R)-6-[6-(3-chloroanilino)pyridazin-3-yl]-2-(2-oxopropyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-1-one (CID 118463276) is (2R)-6-[6-(3-chloroanilino)pyridazin-3-yl]-2-(2-oxopropyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2R)-6-[6-(3-chloroanilino)pyridazin-3-yl]-2-(2-oxopropyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2R)-6-[6-(3-chloroanilino)pyridazin-3-yl]-2-(2-oxopropyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-1-one is CC(=O)C[C@@]1(CC(F)(F)F)CCc2cc(-c3ccc(Nc4cccc(Cl)c4)nn3)ccc2C1=O.
What is the InChIKey of (2R)-6-[6-(3-chloroanilino)pyridazin-3-yl]-2-(2-oxopropyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-1-one?
The InChIKey is BNYQONPKRHNCKK-XMMPIXPASA-N. The full InChI is InChI=1S/C25H21ClF3N3O2/c1-15(33)13-24(14-25(27,28)29)10-9-16-11-17(5-6-20(16)23(24)34)21-7-8-22(32-31-21)30-19-4-2-3-18(26)12-19/h2-8,11-12H,9-10,13-14H2,1H3,(H,30,32)/t24-/m1/s1.
What are the key properties of (2R)-6-[6-(3-chloroanilino)pyridazin-3-yl]-2-(2-oxopropyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-1-one?
(2R)-6-[6-(3-chloroanilino)pyridazin-3-yl]-2-(2-oxopropyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-1-one has a molecular weight of 487.91 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-[6-(3-chloroanilino)pyridazin-3-yl]-2-(2-oxopropyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 118463276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).