2-[5-[(2R)-4-[6-[4-(fluoromethyl)phenyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]propan-2-ol

C25H31FN6O — CID 70929015

IUPAC2-[5-[(2R)-4-[6-[4-(fluoromethyl)phenyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]propan-2-ol
SMILESCc1c(-c2ccc(CF)cc2)nnc(N2CCN(c3cnc(C(C)(C)O)cn3)[C@H](C)C2)c1C
InChIInChI=1S/C25H31FN6O/c1-16-15-31(10-11-32(16)22-14-27-21(13-28-22)25(4,5)33)24-18(3)17(2)23(29-30-24)20-8-6-19(12-26)7-9-20/h6-9,13-14,16,33H,10-12,15H2,1-5H3/t16-/m1/s1
InChIKeyIBTQOINMNGOJAY-MRXNPFEDSA-N
MW450.56 g/mol
LogP3.96
Rot. Bonds5

About 2-[5-[(2R)-4-[6-[4-(fluoromethyl)phenyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]propan-2-ol

2-[5-[(2R)-4-[6-[4-(fluoromethyl)phenyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]propan-2-ol (PubChem CID 70929015) has the molecular formula C25H31FN6O and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-[5-[(2R)-4-[6-[4-(fluoromethyl)phenyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[(2R)-4-[6-[4-(fluoromethyl)phenyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]propan-2-ol
PubChem CID70929015
Molecular FormulaC25H31FN6O
Molecular Weight450.56 g/mol
Exact Mass450.25
IUPAC Name2-[5-[(2R)-4-[6-[4-(fluoromethyl)phenyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]propan-2-ol
SMILESCc1c(-c2ccc(CF)cc2)nnc(N2CCN(c3cnc(C(C)(C)O)cn3)[C@H](C)C2)c1C
InChIInChI=1S/C25H31FN6O/c1-16-15-31(10-11-32(16)22-14-27-21(13-28-22)25(4,5)33)24-18(3)17(2)23(29-30-24)20-8-6-19(12-26)7-9-20/h6-9,13-14,16,33H,10-12,15H2,1-5H3/t16-/m1/s1
InChIKeyIBTQOINMNGOJAY-MRXNPFEDSA-N
XLogP3.96
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-[(2R)-4-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]propan-2-ol
CID 59191552
2-[5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]propan-2-ol
CID 59191657
2-[5-[4-[6-[difluoro(phenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]propan-2-ol
CID 72539347
2-[5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-ethylpiperazin-1-yl]pyrazin-2-yl]propan-2-ol
CID 45100670
1-[5-[4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]ethanol
CID 72539382
4,5-dimethyl-3-[(3R)-3-methyl-4-[5-(4-propyl-1,3-dioxetan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-pyridin-3-ylpyridazine
CID 70918869
methyl 5-[(2R)-4-[4,5-dimethyl-6-(pyridin-4-ylmethyl)pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate
CID 59191557
5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-ethylpyrazine-2-carboxamide
CID 71005638
5-[(2R)-4-[6-(cyclohexa-1,5-dien-1-ylmethyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylic acid
CID 143926374
1-[5-[(2R)-4-[6-(cyclohexa-1,5-dien-1-ylmethyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]ethanone
CID 143926362
[5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]-[4-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 59191591
[5-[4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]-2,3-dihydropyrazin-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 91400789

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2R)-4-[6-[4-(fluoromethyl)phenyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[(2R)-4-[6-[4-(fluoromethyl)phenyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]propan-2-ol (CID 70929015) is 2-[5-[(2R)-4-[6-[4-(fluoromethyl)phenyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[(2R)-4-[6-[4-(fluoromethyl)phenyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[(2R)-4-[6-[4-(fluoromethyl)phenyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]propan-2-ol is Cc1c(-c2ccc(CF)cc2)nnc(N2CCN(c3cnc(C(C)(C)O)cn3)[C@H](C)C2)c1C.
What is the InChIKey of 2-[5-[(2R)-4-[6-[4-(fluoromethyl)phenyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]propan-2-ol?
The InChIKey is IBTQOINMNGOJAY-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H31FN6O/c1-16-15-31(10-11-32(16)22-14-27-21(13-28-22)25(4,5)33)24-18(3)17(2)23(29-30-24)20-8-6-19(12-26)7-9-20/h6-9,13-14,16,33H,10-12,15H2,1-5H3/t16-/m1/s1.
What are the key properties of 2-[5-[(2R)-4-[6-[4-(fluoromethyl)phenyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]propan-2-ol?
2-[5-[(2R)-4-[6-[4-(fluoromethyl)phenyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]propan-2-ol has a molecular weight of 450.56 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2R)-4-[6-[4-(fluoromethyl)phenyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]propan-2-ol is sourced from PubChem (CID 70929015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).