[(2S)-2-[[(6,7-difluoro-3-methylquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]methanone

C26H25F3N6O — CID 67090353

IUPAC[(2S)-2-[[(6,7-difluoro-3-methylquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]methanone
SMILESCc1nc2cc(F)c(F)cc2nc1NC[C@@H]1CCCCN1C(=O)c1nn(C)cc1-c1ccc(F)cc1
InChIInChI=1S/C26H25F3N6O/c1-15-25(32-23-12-21(29)20(28)11-22(23)31-15)30-13-18-5-3-4-10-35(18)26(36)24-19(14-34(2)33-24)16-6-8-17(27)9-7-16/h6-9,11-12,14,18H,3-5,10,13H2,1-2H3,(H,30,32)/t18-/m0/s1
InChIKeyXOXOPYYGXOKOPR-SFHVURJKSA-N
MW494.52 g/mol
LogP4.86
Rot. Bonds5

About [(2S)-2-[[(6,7-difluoro-3-methylquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]methanone

[(2S)-2-[[(6,7-difluoro-3-methylquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]methanone (PubChem CID 67090353) has the molecular formula C26H25F3N6O and a molecular weight of 494.52 g/mol. Its IUPAC name is [(2S)-2-[[(6,7-difluoro-3-methylquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-[[(6,7-difluoro-3-methylquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]methanone
PubChem CID67090353
Molecular FormulaC26H25F3N6O
Molecular Weight494.52 g/mol
Exact Mass494.20
IUPAC Name[(2S)-2-[[(6,7-difluoro-3-methylquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]methanone
SMILESCc1nc2cc(F)c(F)cc2nc1NC[C@@H]1CCCCN1C(=O)c1nn(C)cc1-c1ccc(F)cc1
InChIInChI=1S/C26H25F3N6O/c1-15-25(32-23-12-21(29)20(28)11-22(23)31-15)30-13-18-5-3-4-10-35(18)26(36)24-19(14-34(2)33-24)16-6-8-17(27)9-7-16/h6-9,11-12,14,18H,3-5,10,13H2,1-2H3,(H,30,32)/t18-/m0/s1
InChIKeyXOXOPYYGXOKOPR-SFHVURJKSA-N
XLogP4.86
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(6,7-difluoro-3-methylquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
CID 10163674
[2-[[(6,7-difluoro-3-methylquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 10299463
[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]-[(2S)-2-(methylaminomethyl)piperidin-1-yl]methanone
CID 67090059
[2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-1-methyltriazol-4-yl]methanone
CID 67090365
6,7-difluoro-2-[[(2S)-1-[4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidin-2-yl]methylamino]quinoline-3-carbonitrile
CID 67090091
[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[1-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)pyrazol-3-yl]methanone
CID 67090522
[2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]pyrrolidin-1-yl]-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 67090216
[2-[(S)-(4-fluorophenyl)-(1H-imidazol-2-yl)methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]methanone
CID 69372507
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(quinoxalin-2-ylamino)methyl]piperidin-1-yl]methanone
CID 10276421
[(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 67089896
[2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 67090586
3,5-difluoro-N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide
CID 10162424

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(6,7-difluoro-3-methylquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]methanone?
The IUPAC name of [(2S)-2-[[(6,7-difluoro-3-methylquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]methanone (CID 67090353) is [(2S)-2-[[(6,7-difluoro-3-methylquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]methanone.
What is the SMILES notation for [(2S)-2-[[(6,7-difluoro-3-methylquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]methanone?
The canonical SMILES for [(2S)-2-[[(6,7-difluoro-3-methylquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]methanone is Cc1nc2cc(F)c(F)cc2nc1NC[C@@H]1CCCCN1C(=O)c1nn(C)cc1-c1ccc(F)cc1.
What is the InChIKey of [(2S)-2-[[(6,7-difluoro-3-methylquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]methanone?
The InChIKey is XOXOPYYGXOKOPR-SFHVURJKSA-N. The full InChI is InChI=1S/C26H25F3N6O/c1-15-25(32-23-12-21(29)20(28)11-22(23)31-15)30-13-18-5-3-4-10-35(18)26(36)24-19(14-34(2)33-24)16-6-8-17(27)9-7-16/h6-9,11-12,14,18H,3-5,10,13H2,1-2H3,(H,30,32)/t18-/m0/s1.
What are the key properties of [(2S)-2-[[(6,7-difluoro-3-methylquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]methanone?
[(2S)-2-[[(6,7-difluoro-3-methylquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]methanone has a molecular weight of 494.52 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(6,7-difluoro-3-methylquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]methanone is sourced from PubChem (CID 67090353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).