[(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone

C26H22F3N5O — CID 25226395

IUPAC[(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone
SMILESC[C@H]1CN(c2nnc(-c3ccc(C(F)(F)F)cc3)c3ccncc23)CCN1C(=O)c1ccccc1
InChIInChI=1S/C26H22F3N5O/c1-17-16-33(13-14-34(17)25(35)19-5-3-2-4-6-19)24-22-15-30-12-11-21(22)23(31-32-24)18-7-9-20(10-8-18)26(27,28)29/h2-12,15,17H,13-14,16H2,1H3/t17-/m0/s1
InChIKeyMBVLWRYEZDBEJS-KRWDZBQOSA-N
MW477.49 g/mol
LogP5.06
Rot. Bonds3

About [(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone

[(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone (PubChem CID 25226395) has the molecular formula C26H22F3N5O and a molecular weight of 477.49 g/mol. Its IUPAC name is [(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone
PubChem CID25226395
Molecular FormulaC26H22F3N5O
Molecular Weight477.49 g/mol
Exact Mass477.18
IUPAC Name[(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone
SMILESC[C@H]1CN(c2nnc(-c3ccc(C(F)(F)F)cc3)c3ccncc23)CCN1C(=O)c1ccccc1
InChIInChI=1S/C26H22F3N5O/c1-17-16-33(13-14-34(17)25(35)19-5-3-2-4-6-19)24-22-15-30-12-11-21(22)23(31-32-24)18-7-9-20(10-8-18)26(27,28)29/h2-12,15,17H,13-14,16H2,1H3/t17-/m0/s1
InChIKeyMBVLWRYEZDBEJS-KRWDZBQOSA-N
XLogP5.06
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Taladegib
CID 49848070
(R)-(3-methyl-4-(1-(4-(trifluoromethyl)phenyl)pyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl)(phenyl)methanone
CID 25226761
(R)-(3-methyl-4-(4-(4-(trifluoromethyl)phenyl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 25255940
2-(4-Methylphenyl)-4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]quinoline
CID 2093195
[4-[6-Amino-5-[6-(trifluoromethyl)-3-pyridyl]-3-pyridyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 71455663
[4-[6-(4-Morpholinyl)-3-pyridazinyl]-1-piperazinyl]-(2-pyridin-4-yl-4-quinolinyl)methanone
CID 3241112
6-[4-(2-TRIFLUOROMETHYLBENZOYL)PIPERAZIN-1-YL]PYRIDAZINE-3-CARBOXYLIC Acid (PYRIDIN-2-YL-METHYL)AMIDE
CID 16036095
6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]nicotinamide
CID 25065064
(R)-(3-methyl-4-(5-phenylpyrido[2,3-d]pyridazin-8-yl)piperazin-1-yl)(phenyl)methanone
CID 25224531
(R)-(3-methyl-4-(8-phenylpyrido[3,2-d]pyridazin-5-yl)piperazin-1-yl)(phenyl)methanone
CID 25224707
(r)-(3-Methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl)(phenyl)methanone
CID 25226762
(r)-(3-Methyl-4-(4-phenylpyrido[4,3-d]pyridazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 25226764

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone (CID 25226395) is [(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone is C[C@H]1CN(c2nnc(-c3ccc(C(F)(F)F)cc3)c3ccncc23)CCN1C(=O)c1ccccc1.
What is the InChIKey of [(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone?
The InChIKey is MBVLWRYEZDBEJS-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H22F3N5O/c1-17-16-33(13-14-34(17)25(35)19-5-3-2-4-6-19)24-22-15-30-12-11-21(22)23(31-32-24)18-7-9-20(10-8-18)26(27,28)29/h2-12,15,17H,13-14,16H2,1H3/t17-/m0/s1.
What are the key properties of [(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone?
[(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone has a molecular weight of 477.49 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 25226395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).