8-fluoro-3-methyl-7-[[4-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one

C22H20F4N8O — CID 169228421

IUPAC8-fluoro-3-methyl-7-[[4-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one
SMILESCc1nc2ccc(CN3CCN(c4ccc(-c5n[nH]c(C(F)(F)F)n5)nc4)CC3)c(F)c2[nH]c1=O
InChIInChI=1S/C22H20F4N8O/c1-12-20(35)29-18-15(28-12)4-2-13(17(18)23)11-33-6-8-34(9-7-33)14-3-5-16(27-10-14)19-30-21(32-31-19)22(24,25)26/h2-5,10H,6-9,11H2,1H3,(H,29,35)(H,30,31,32)
InChIKeyPBWZJTOHHYHYSO-UHFFFAOYSA-N
MW488.45 g/mol
LogP2.89
Rot. Bonds4

About 8-fluoro-3-methyl-7-[[4-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one

8-fluoro-3-methyl-7-[[4-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one (PubChem CID 169228421) has the molecular formula C22H20F4N8O and a molecular weight of 488.45 g/mol. Its IUPAC name is 8-fluoro-3-methyl-7-[[4-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name8-fluoro-3-methyl-7-[[4-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one
PubChem CID169228421
Molecular FormulaC22H20F4N8O
Molecular Weight488.45 g/mol
Exact Mass488.17
IUPAC Name8-fluoro-3-methyl-7-[[4-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one
SMILESCc1nc2ccc(CN3CCN(c4ccc(-c5n[nH]c(C(F)(F)F)n5)nc4)CC3)c(F)c2[nH]c1=O
InChIInChI=1S/C22H20F4N8O/c1-12-20(35)29-18-15(28-12)4-2-13(17(18)23)11-33-6-8-34(9-7-33)14-3-5-16(27-10-14)19-30-21(32-31-19)22(24,25)26/h2-5,10H,6-9,11H2,1H3,(H,29,35)(H,30,31,32)
InChIKeyPBWZJTOHHYHYSO-UHFFFAOYSA-N
XLogP2.89
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.45
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-fluoro-3-methyl-7-[[4-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one with MolForge

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Related Compounds

N-(3,3-difluorocyclobutyl)-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 169110832
5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 178131889
5-[4-[(2,5-dimethyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 162524582
8-fluoro-7-[[4-[6-[[fluoro(methyl)amino]methyl]-3-pyridinyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one
CID 170001366
8-fluoro-3-methyl-7-[[4-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1H-quinoxalin-2-one
CID 175951266
6-chloro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 162524536
6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-[3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-2-carboxamide
CID 178131995
N-cyclopropyl-6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 169110805
5-[4-[(8-chloro-5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-cyclopropylpyridine-2-carboxamide
CID 169110661
sodium 6-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-5-fluoropyridine-3-carboxylate
CID 178131795
5-[4-[(6-fluoro-4-oxo-5H-furo[2,3-c]quinolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 172560083
5-[4-[[5-(difluoromethyl)-2-methyl-3-oxo-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]-6-fluoropyridine-2-carbaldehyde;ethane;N-methylmethanamine
CID 169110583

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-methyl-7-[[4-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one?
The IUPAC name of 8-fluoro-3-methyl-7-[[4-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one (CID 169228421) is 8-fluoro-3-methyl-7-[[4-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 8-fluoro-3-methyl-7-[[4-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one?
The canonical SMILES for 8-fluoro-3-methyl-7-[[4-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one is Cc1nc2ccc(CN3CCN(c4ccc(-c5n[nH]c(C(F)(F)F)n5)nc4)CC3)c(F)c2[nH]c1=O.
What is the InChIKey of 8-fluoro-3-methyl-7-[[4-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one?
The InChIKey is PBWZJTOHHYHYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N8O/c1-12-20(35)29-18-15(28-12)4-2-13(17(18)23)11-33-6-8-34(9-7-33)14-3-5-16(27-10-14)19-30-21(32-31-19)22(24,25)26/h2-5,10H,6-9,11H2,1H3,(H,29,35)(H,30,31,32).
What are the key properties of 8-fluoro-3-methyl-7-[[4-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one?
8-fluoro-3-methyl-7-[[4-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one has a molecular weight of 488.45 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-methyl-7-[[4-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 169228421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).