(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)-[(4R)-4-methyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone

C22H23F3N8O — CID 166003564

IUPAC(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)-[(4R)-4-methyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone
SMILESC[C@@H]1C2CC(C2)N(C(=O)c2nn(C)cc2-c2ncccn2)C1CNc1cnc(C(F)(F)F)cn1
InChIInChI=1S/C22H23F3N8O/c1-12-13-6-14(7-13)33(16(12)8-29-18-10-28-17(9-30-18)22(23,24)25)21(34)19-15(11-32(2)31-19)20-26-4-3-5-27-20/h3-5,9-14,16H,6-8H2,1-2H3,(H,29,30)/t12-,13?,14?,16?/m1/s1
InChIKeyBGFPQGUIERWUCU-BHTBLZRRSA-N
MW472.48 g/mol
LogP3.04
Rot. Bonds5

About (1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)-[(4R)-4-methyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone

(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)-[(4R)-4-methyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone (PubChem CID 166003564) has the molecular formula C22H23F3N8O and a molecular weight of 472.48 g/mol. Its IUPAC name is (1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)-[(4R)-4-methyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)-[(4R)-4-methyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone
PubChem CID166003564
Molecular FormulaC22H23F3N8O
Molecular Weight472.48 g/mol
Exact Mass472.19
IUPAC Name(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)-[(4R)-4-methyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone
SMILESC[C@@H]1C2CC(C2)N(C(=O)c2nn(C)cc2-c2ncccn2)C1CNc1cnc(C(F)(F)F)cn1
InChIInChI=1S/C22H23F3N8O/c1-12-13-6-14(7-13)33(16(12)8-29-18-10-28-17(9-30-18)22(23,24)25)21(34)19-15(11-32(2)31-19)20-26-4-3-5-27-20/h3-5,9-14,16H,6-8H2,1-2H3,(H,29,30)/t12-,13?,14?,16?/m1/s1
InChIKeyBGFPQGUIERWUCU-BHTBLZRRSA-N
XLogP3.04
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)-[(4R)-4-methyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone?
The IUPAC name of (1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)-[(4R)-4-methyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone (CID 166003564) is (1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)-[(4R)-4-methyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone.
What is the SMILES notation for (1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)-[(4R)-4-methyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone?
The canonical SMILES for (1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)-[(4R)-4-methyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone is C[C@@H]1C2CC(C2)N(C(=O)c2nn(C)cc2-c2ncccn2)C1CNc1cnc(C(F)(F)F)cn1.
What is the InChIKey of (1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)-[(4R)-4-methyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone?
The InChIKey is BGFPQGUIERWUCU-BHTBLZRRSA-N. The full InChI is InChI=1S/C22H23F3N8O/c1-12-13-6-14(7-13)33(16(12)8-29-18-10-28-17(9-30-18)22(23,24)25)21(34)19-15(11-32(2)31-19)20-26-4-3-5-27-20/h3-5,9-14,16H,6-8H2,1-2H3,(H,29,30)/t12-,13?,14?,16?/m1/s1.
What are the key properties of (1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)-[(4R)-4-methyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone?
(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)-[(4R)-4-methyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone has a molecular weight of 472.48 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)-[(4R)-4-methyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone is sourced from PubChem (CID 166003564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).