2-[3-[3-[(3,5-dimethyl-1-adamantyl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;bis(2,2,2-trifluoroacetic acid)

C32H37F6N7O5 — CID 139536827

IUPAC2-[3-[3-[(3,5-dimethyl-1-adamantyl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;bis(2,2,2-trifluoroacetic acid)
SMILESCC12CC3CC(C)(C1)CC(NC1CCN(c4ncc(-c5ccc(-c6cn[nH]c6)cc5O)nn4)C1)(C3)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H35N7O.2C2HF3O2/c1-26-8-18-9-27(2,15-26)17-28(10-18,16-26)32-21-5-6-35(14-21)25-29-13-23(33-34-25)22-4-3-19(7-24(22)36)20-11-30-31-12-20;2*3-2(4,5)1(6)7/h3-4,7,11-13,18,21,32,36H,5-6,8-10,14-17H2,1-2H3,(H,30,31);2*(H,6,7)
InChIKeyGUACEPVJLGMOGN-UHFFFAOYSA-N
MW713.68 g/mol
LogP5.82
Rot. Bonds5

About 2-[3-[3-[(3,5-dimethyl-1-adamantyl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;bis(2,2,2-trifluoroacetic acid)

2-[3-[3-[(3,5-dimethyl-1-adamantyl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 139536827) has the molecular formula C32H37F6N7O5 and a molecular weight of 713.68 g/mol. Its IUPAC name is 2-[3-[3-[(3,5-dimethyl-1-adamantyl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[3-[3-[(3,5-dimethyl-1-adamantyl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;bis(2,2,2-trifluoroacetic acid)
PubChem CID139536827
Molecular FormulaC32H37F6N7O5
Molecular Weight713.68 g/mol
Exact Mass713.28
IUPAC Name2-[3-[3-[(3,5-dimethyl-1-adamantyl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;bis(2,2,2-trifluoroacetic acid)
SMILESCC12CC3CC(C)(C1)CC(NC1CCN(c4ncc(-c5ccc(-c6cn[nH]c6)cc5O)nn4)C1)(C3)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H35N7O.2C2HF3O2/c1-26-8-18-9-27(2,15-26)17-28(10-18,16-26)32-21-5-6-35(14-21)25-29-13-23(33-34-25)22-4-3-19(7-24(22)36)20-11-30-31-12-20;2*3-2(4,5)1(6)7/h3-4,7,11-13,18,21,32,36H,5-6,8-10,14-17H2,1-2H3,(H,30,31);2*(H,6,7)
InChIKeyGUACEPVJLGMOGN-UHFFFAOYSA-N
XLogP5.82
TPSA177.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.68
LogP ≤ 55.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-[3-[3-[(3,5-dimethyl-1-adamantyl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(3,5-dimethyl-1-adamantyl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[3-[3-[(3,5-dimethyl-1-adamantyl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;bis(2,2,2-trifluoroacetic acid) (CID 139536827) is 2-[3-[3-[(3,5-dimethyl-1-adamantyl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[3-[3-[(3,5-dimethyl-1-adamantyl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[3-[3-[(3,5-dimethyl-1-adamantyl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;bis(2,2,2-trifluoroacetic acid) is CC12CC3CC(C)(C1)CC(NC1CCN(c4ncc(-c5ccc(-c6cn[nH]c6)cc5O)nn4)C1)(C3)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-[3-[(3,5-dimethyl-1-adamantyl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GUACEPVJLGMOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O.2C2HF3O2/c1-26-8-18-9-27(2,15-26)17-28(10-18,16-26)32-21-5-6-35(14-21)25-29-13-23(33-34-25)22-4-3-19(7-24(22)36)20-11-30-31-12-20;2*3-2(4,5)1(6)7/h3-4,7,11-13,18,21,32,36H,5-6,8-10,14-17H2,1-2H3,(H,30,31);2*(H,6,7).
What are the key properties of 2-[3-[3-[(3,5-dimethyl-1-adamantyl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;bis(2,2,2-trifluoroacetic acid)?
2-[3-[3-[(3,5-dimethyl-1-adamantyl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 713.68 g/mol, XLogP of 5.82, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(3,5-dimethyl-1-adamantyl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 139536827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).