(3aR,7aR)-1-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine

C13H17F3N4 — CID 171100046

IUPAC(3aR,7aR)-1-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine
SMILESCN1CC[C@@H]2[C@H]1CCCN2c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C13H17F3N4/c1-19-6-4-11-10(19)3-2-5-20(11)12-17-7-9(8-18-12)13(14,15)16/h7-8,10-11H,2-6H2,1H3/t10-,11-/m1/s1
InChIKeyZXMFFZXIBPFZSD-GHMZBOCLSA-N
MW286.30 g/mol
LogP2.17
Rot. Bonds1

About (3aR,7aR)-1-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine

(3aR,7aR)-1-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine (PubChem CID 171100046) has the molecular formula C13H17F3N4 and a molecular weight of 286.30 g/mol. Its IUPAC name is (3aR,7aR)-1-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name(3aR,7aR)-1-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine
PubChem CID171100046
Molecular FormulaC13H17F3N4
Molecular Weight286.30 g/mol
Exact Mass286.14
IUPAC Name(3aR,7aR)-1-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine
SMILESCN1CC[C@@H]2[C@H]1CCCN2c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C13H17F3N4/c1-19-6-4-11-10(19)3-2-5-20(11)12-17-7-9(8-18-12)13(14,15)16/h7-8,10-11H,2-6H2,1H3/t10-,11-/m1/s1
InChIKeyZXMFFZXIBPFZSD-GHMZBOCLSA-N
XLogP2.17
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,7aR)-1-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine?
The IUPAC name of (3aR,7aR)-1-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine (CID 171100046) is (3aR,7aR)-1-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for (3aR,7aR)-1-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine?
The canonical SMILES for (3aR,7aR)-1-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine is CN1CC[C@@H]2[C@H]1CCCN2c1ncc(C(F)(F)F)cn1.
What is the InChIKey of (3aR,7aR)-1-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine?
The InChIKey is ZXMFFZXIBPFZSD-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H17F3N4/c1-19-6-4-11-10(19)3-2-5-20(11)12-17-7-9(8-18-12)13(14,15)16/h7-8,10-11H,2-6H2,1H3/t10-,11-/m1/s1.
What are the key properties of (3aR,7aR)-1-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine?
(3aR,7aR)-1-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine has a molecular weight of 286.30 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 171100046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).