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

C25H30F3N7O4 — CID 139537176

IUPAC2-[3-[3-[[(4-methyloxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid
SMILESCC1(NCC2CCN(c3ncc(-c4ccc(-c5cn[nH]c5)cc4O)nn3)C2)CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H29N7O2.C2HF3O2/c1-23(5-8-32-9-6-23)25-11-16-4-7-30(15-16)22-24-14-20(28-29-22)19-3-2-17(10-21(19)31)18-12-26-27-13-18;3-2(4,5)1(6)7/h2-3,10,12-14,16,25,31H,4-9,11,15H2,1H3,(H,26,27);(H,6,7)
InChIKeyJTVTVJSSZLOGPV-UHFFFAOYSA-N
MW549.55 g/mol
LogP3.25
Rot. Bonds6

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

2-[3-[3-[[(4-methyloxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid (PubChem CID 139537176) has the molecular formula C25H30F3N7O4 and a molecular weight of 549.55 g/mol. Its IUPAC name is 2-[3-[3-[[(4-methyloxan-4-yl)amino]methyl]pyrrolidin-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-[[(4-methyloxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid
PubChem CID139537176
Molecular FormulaC25H30F3N7O4
Molecular Weight549.55 g/mol
Exact Mass549.23
IUPAC Name2-[3-[3-[[(4-methyloxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid
SMILESCC1(NCC2CCN(c3ncc(-c4ccc(-c5cn[nH]c5)cc4O)nn3)C2)CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H29N7O2.C2HF3O2/c1-23(5-8-32-9-6-23)25-11-16-4-7-30(15-16)22-24-14-20(28-29-22)19-3-2-17(10-21(19)31)18-12-26-27-13-18;3-2(4,5)1(6)7/h2-3,10,12-14,16,25,31H,4-9,11,15H2,1H3,(H,26,27);(H,6,7)
InChIKeyJTVTVJSSZLOGPV-UHFFFAOYSA-N
XLogP3.25
TPSA149.38 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.55
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[(4-methyloxan-4-yl)amino]methyl]pyrrolidin-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-[[(4-methyloxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid (CID 139537176) is 2-[3-[3-[[(4-methyloxan-4-yl)amino]methyl]pyrrolidin-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-[[(4-methyloxan-4-yl)amino]methyl]pyrrolidin-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-[[(4-methyloxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid is CC1(NCC2CCN(c3ncc(-c4ccc(-c5cn[nH]c5)cc4O)nn3)C2)CCOCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-[3-[[(4-methyloxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid?
The InChIKey is JTVTVJSSZLOGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O2.C2HF3O2/c1-23(5-8-32-9-6-23)25-11-16-4-7-30(15-16)22-24-14-20(28-29-22)19-3-2-17(10-21(19)31)18-12-26-27-13-18;3-2(4,5)1(6)7/h2-3,10,12-14,16,25,31H,4-9,11,15H2,1H3,(H,26,27);(H,6,7).
What are the key properties of 2-[3-[3-[[(4-methyloxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid?
2-[3-[3-[[(4-methyloxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid has a molecular weight of 549.55 g/mol, XLogP of 3.25, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[(4-methyloxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139537176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).