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

C23H26F3N7O2 — CID 139536825

IUPAC[2-[3-[4-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate
SMILESCC(C)(C)NC1CCN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3OC(=O)C(F)(F)F)nn2)CC1
InChIInChI=1S/C23H26F3N7O2/c1-22(2,3)30-16-6-8-33(9-7-16)21-27-13-18(31-32-21)17-5-4-14(15-11-28-29-12-15)10-19(17)35-20(34)23(24,25)26/h4-5,10-13,16,30H,6-9H2,1-3H3,(H,28,29)
InChIKeyZPNCRHYMAOUEME-UHFFFAOYSA-N
MW489.50 g/mol
LogP3.75
Rot. Bonds5

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

[2-[3-[4-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 139536825) has the molecular formula C23H26F3N7O2 and a molecular weight of 489.50 g/mol. Its IUPAC name is [2-[3-[4-(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-[4-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate
PubChem CID139536825
Molecular FormulaC23H26F3N7O2
Molecular Weight489.50 g/mol
Exact Mass489.21
IUPAC Name[2-[3-[4-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate
SMILESCC(C)(C)NC1CCN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3OC(=O)C(F)(F)F)nn2)CC1
InChIInChI=1S/C23H26F3N7O2/c1-22(2,3)30-16-6-8-33(9-7-16)21-27-13-18(31-32-21)17-5-4-14(15-11-28-29-12-15)10-19(17)35-20(34)23(24,25)26/h4-5,10-13,16,30H,6-9H2,1-3H3,(H,28,29)
InChIKeyZPNCRHYMAOUEME-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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Frequently Asked Questions

What is the IUPAC name of [2-[3-[4-(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-[4-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate (CID 139536825) is [2-[3-[4-(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-[4-(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-[4-(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)NC1CCN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3OC(=O)C(F)(F)F)nn2)CC1.
What is the InChIKey of [2-[3-[4-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate?
The InChIKey is ZPNCRHYMAOUEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7O2/c1-22(2,3)30-16-6-8-33(9-7-16)21-27-13-18(31-32-21)17-5-4-14(15-11-28-29-12-15)10-19(17)35-20(34)23(24,25)26/h4-5,10-13,16,30H,6-9H2,1-3H3,(H,28,29).
What are the key properties of [2-[3-[4-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate?
[2-[3-[4-(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-[4-(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 139536825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).