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

C30H33F6N7O5 — CID 139536461

IUPAC2-[3-[3-(2-adamantylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.Oc1cc(-c2cn[nH]c2)ccc1-c1cnc(N2CCC(NC3C4CC5CC(C4)CC3C5)C2)nn1
InChIInChI=1S/C26H31N7O.2C2HF3O2/c34-24-10-17(20-11-28-29-12-20)1-2-22(24)23-13-27-26(32-31-23)33-4-3-21(14-33)30-25-18-6-15-5-16(8-18)9-19(25)7-15;2*3-2(4,5)1(6)7/h1-2,10-13,15-16,18-19,21,25,30,34H,3-9,14H2,(H,28,29);2*(H,6,7)
InChIKeyGTYWJZCUEHDKJO-UHFFFAOYSA-N
MW685.63 g/mol
LogP4.89
Rot. Bonds5

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

2-[3-[3-(2-adamantylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 139536461) has the molecular formula C30H33F6N7O5 and a molecular weight of 685.63 g/mol. Its IUPAC name is 2-[3-[3-(2-adamantylamino)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-(2-adamantylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;bis(2,2,2-trifluoroacetic acid)
PubChem CID139536461
Molecular FormulaC30H33F6N7O5
Molecular Weight685.63 g/mol
Exact Mass685.24
IUPAC Name2-[3-[3-(2-adamantylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.Oc1cc(-c2cn[nH]c2)ccc1-c1cnc(N2CCC(NC3C4CC5CC(C4)CC3C5)C2)nn1
InChIInChI=1S/C26H31N7O.2C2HF3O2/c34-24-10-17(20-11-28-29-12-20)1-2-22(24)23-13-27-26(32-31-23)33-4-3-21(14-33)30-25-18-6-15-5-16(8-18)9-19(25)7-15;2*3-2(4,5)1(6)7/h1-2,10-13,15-16,18-19,21,25,30,34H,3-9,14H2,(H,28,29);2*(H,6,7)
InChIKeyGTYWJZCUEHDKJO-UHFFFAOYSA-N
XLogP4.89
TPSA177.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.63
LogP ≤ 54.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2-adamantylamino)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-(2-adamantylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;bis(2,2,2-trifluoroacetic acid) (CID 139536461) is 2-[3-[3-(2-adamantylamino)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-(2-adamantylamino)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-(2-adamantylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.Oc1cc(-c2cn[nH]c2)ccc1-c1cnc(N2CCC(NC3C4CC5CC(C4)CC3C5)C2)nn1.
What is the InChIKey of 2-[3-[3-(2-adamantylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GTYWJZCUEHDKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O.2C2HF3O2/c34-24-10-17(20-11-28-29-12-20)1-2-22(24)23-13-27-26(32-31-23)33-4-3-21(14-33)30-25-18-6-15-5-16(8-18)9-19(25)7-15;2*3-2(4,5)1(6)7/h1-2,10-13,15-16,18-19,21,25,30,34H,3-9,14H2,(H,28,29);2*(H,6,7).
What are the key properties of 2-[3-[3-(2-adamantylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;bis(2,2,2-trifluoroacetic acid)?
2-[3-[3-(2-adamantylamino)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 685.63 g/mol, XLogP of 4.89, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-adamantylamino)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 139536461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).