[2-[3-[3-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate

C23H26F3N7O2 — CID 139537613

IUPAC[2-[3-[3-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate
SMILESCC(C)(C)NC1CCCN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3OC(=O)C(F)(F)F)nn2)C1
InChIInChI=1S/C23H26F3N7O2/c1-22(2,3)30-16-5-4-8-33(13-16)21-27-12-18(31-32-21)17-7-6-14(15-10-28-29-11-15)9-19(17)35-20(34)23(24,25)26/h6-7,9-12,16,30H,4-5,8,13H2,1-3H3,(H,28,29)
InChIKeySIQRDOXLAFSSSZ-UHFFFAOYSA-N
MW489.50 g/mol
LogP3.75
Rot. Bonds5

About [2-[3-[3-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate

[2-[3-[3-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 139537613) has the molecular formula C23H26F3N7O2 and a molecular weight of 489.50 g/mol. Its IUPAC name is [2-[3-[3-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[3-[3-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate
PubChem CID139537613
Molecular FormulaC23H26F3N7O2
Molecular Weight489.50 g/mol
Exact Mass489.21
IUPAC Name[2-[3-[3-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate
SMILESCC(C)(C)NC1CCCN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3OC(=O)C(F)(F)F)nn2)C1
InChIInChI=1S/C23H26F3N7O2/c1-22(2,3)30-16-5-4-8-33(13-16)21-27-12-18(31-32-21)17-7-6-14(15-10-28-29-11-15)9-19(17)35-20(34)23(24,25)26/h6-7,9-12,16,30H,4-5,8,13H2,1-3H3,(H,28,29)
InChIKeySIQRDOXLAFSSSZ-UHFFFAOYSA-N
XLogP3.75
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 155772509
2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol
CID 156887462
5-[[5-[4-(4-fluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 118294817
(S)-5-((5-(2-((1-aminopropan-2-yl)oxy)phenyl)-1H-pyrazol-3-yl)amino)pyrazine-2-carbonitrile trifluroacetate
CID 155487880
1-[4-[4-pyrimidin-4-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
CID 60084465
N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazin-3-amine
CID 70901807
[6-[2-(4-Ethylpyrimidin-5-yl)-5-(trifluoromethyl)phenoxy]-5-methylpyridazin-3-yl]hydrazine
CID 117852577
5-[[5-[4-(4-fluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 118294594
tert-butyl 4-[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate
CID 118294597
5-[[5-[4-(3,3-difluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride
CID 118294612
5-[[5-[4-(3,3-difluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 118294613
5-[[5-[4-(3,3-difluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 118294621

Frequently Asked Questions

What is the IUPAC name of [2-[3-[3-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[3-[3-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate (CID 139537613) is [2-[3-[3-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[3-[3-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[3-[3-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate is CC(C)(C)NC1CCCN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3OC(=O)C(F)(F)F)nn2)C1.
What is the InChIKey of [2-[3-[3-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate?
The InChIKey is SIQRDOXLAFSSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7O2/c1-22(2,3)30-16-5-4-8-33(13-16)21-27-12-18(31-32-21)17-7-6-14(15-10-28-29-11-15)9-19(17)35-20(34)23(24,25)26/h6-7,9-12,16,30H,4-5,8,13H2,1-3H3,(H,28,29).
What are the key properties of [2-[3-[3-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate?
[2-[3-[3-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 489.50 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[3-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139537613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).