2-[3-[3-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid

C23H28F3N7O3 — CID 139537612

IUPAC2-[3-[3-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)NC1CCCN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N7O.C2HF3O2/c1-21(2,3)25-16-5-4-8-28(13-16)20-22-12-18(26-27-20)17-7-6-14(9-19(17)29)15-10-23-24-11-15;3-2(4,5)1(6)7/h6-7,9-12,16,25,29H,4-5,8,13H2,1-3H3,(H,23,24);(H,6,7)
InChIKeyWMUNPMQDLBEWAH-UHFFFAOYSA-N
MW507.52 g/mol
LogP3.62
Rot. Bonds4

About 2-[3-[3-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid

2-[3-[3-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid (PubChem CID 139537612) has the molecular formula C23H28F3N7O3 and a molecular weight of 507.52 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)phenol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[3-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid
PubChem CID139537612
Molecular FormulaC23H28F3N7O3
Molecular Weight507.52 g/mol
Exact Mass507.22
IUPAC Name2-[3-[3-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)NC1CCCN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N7O.C2HF3O2/c1-21(2,3)25-16-5-4-8-28(13-16)20-22-12-18(26-27-20)17-7-6-14(9-19(17)29)15-10-23-24-11-15;3-2(4,5)1(6)7/h6-7,9-12,16,25,29H,4-5,8,13H2,1-3H3,(H,23,24);(H,6,7)
InChIKeyWMUNPMQDLBEWAH-UHFFFAOYSA-N
XLogP3.62
TPSA140.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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)phenol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-[3-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid (CID 139537612) is 2-[3-[3-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid.
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)phenol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-[3-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid is CC(C)(C)NC1CCCN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-[3-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid?
The InChIKey is WMUNPMQDLBEWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O.C2HF3O2/c1-21(2,3)25-16-5-4-8-28(13-16)20-22-12-18(26-27-20)17-7-6-14(9-19(17)29)15-10-23-24-11-15;3-2(4,5)1(6)7/h6-7,9-12,16,25,29H,4-5,8,13H2,1-3H3,(H,23,24);(H,6,7).
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)phenol;2,2,2-trifluoroacetic acid?
2-[3-[3-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid has a molecular weight of 507.52 g/mol, XLogP of 3.62, 4 rotatable bonds, 4 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)phenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139537612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).