2-[4-[9-hydroxy-9-(trifluoromethyl)-3-azabicyclo[3.3.1]nonane-3-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C20H21F3N6O3 — CID 137049724

IUPAC2-[4-[9-hydroxy-9-(trifluoromethyl)-3-azabicyclo[3.3.1]nonane-3-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CC3CCCC(C2)C3(O)C(F)(F)F)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C20H21F3N6O3/c1-11-14(8-24-29(11)18-25-16(30)15-6-3-7-28(15)26-18)17(31)27-9-12-4-2-5-13(10-27)19(12,32)20(21,22)23/h3,6-8,12-13,32H,2,4-5,9-10H2,1H3,(H,25,26,30)
InChIKeyCGLLEWOTADNNMI-UHFFFAOYSA-N
MW450.42 g/mol
LogP1.68
Rot. Bonds2

About 2-[4-[9-hydroxy-9-(trifluoromethyl)-3-azabicyclo[3.3.1]nonane-3-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[4-[9-hydroxy-9-(trifluoromethyl)-3-azabicyclo[3.3.1]nonane-3-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049724) has the molecular formula C20H21F3N6O3 and a molecular weight of 450.42 g/mol. Its IUPAC name is 2-[4-[9-hydroxy-9-(trifluoromethyl)-3-azabicyclo[3.3.1]nonane-3-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-[9-hydroxy-9-(trifluoromethyl)-3-azabicyclo[3.3.1]nonane-3-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049724
Molecular FormulaC20H21F3N6O3
Molecular Weight450.42 g/mol
Exact Mass450.16
IUPAC Name2-[4-[9-hydroxy-9-(trifluoromethyl)-3-azabicyclo[3.3.1]nonane-3-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CC3CCCC(C2)C3(O)C(F)(F)F)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C20H21F3N6O3/c1-11-14(8-24-29(11)18-25-16(30)15-6-3-7-28(15)26-18)17(31)27-9-12-4-2-5-13(10-27)19(12,32)20(21,22)23/h3,6-8,12-13,32H,2,4-5,9-10H2,1H3,(H,25,26,30)
InChIKeyCGLLEWOTADNNMI-UHFFFAOYSA-N
XLogP1.68
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[9-hydroxy-9-(trifluoromethyl)-3-azabicyclo[3.3.1]nonane-3-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-hydroxy-9-(trifluoromethyl)-3-azabicyclo[3.3.1]nonane-3-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-[9-hydroxy-9-(trifluoromethyl)-3-azabicyclo[3.3.1]nonane-3-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049724) is 2-[4-[9-hydroxy-9-(trifluoromethyl)-3-azabicyclo[3.3.1]nonane-3-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[4-[9-hydroxy-9-(trifluoromethyl)-3-azabicyclo[3.3.1]nonane-3-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-[9-hydroxy-9-(trifluoromethyl)-3-azabicyclo[3.3.1]nonane-3-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CC3CCCC(C2)C3(O)C(F)(F)F)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[4-[9-hydroxy-9-(trifluoromethyl)-3-azabicyclo[3.3.1]nonane-3-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is CGLLEWOTADNNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O3/c1-11-14(8-24-29(11)18-25-16(30)15-6-3-7-28(15)26-18)17(31)27-9-12-4-2-5-13(10-27)19(12,32)20(21,22)23/h3,6-8,12-13,32H,2,4-5,9-10H2,1H3,(H,25,26,30).
What are the key properties of 2-[4-[9-hydroxy-9-(trifluoromethyl)-3-azabicyclo[3.3.1]nonane-3-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-[9-hydroxy-9-(trifluoromethyl)-3-azabicyclo[3.3.1]nonane-3-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 450.42 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9-hydroxy-9-(trifluoromethyl)-3-azabicyclo[3.3.1]nonane-3-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).