4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;trihydrochloride

C18H23Cl3F3N5 — CID 140575742

IUPAC4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;trihydrochloride
SMILESCl.Cl.Cl.Nc1nc(-c2cccc(C(F)(F)F)c2)cc(N2C[C@H]3CCCN[C@H]3C2)n1
InChIInChI=1S/C18H20F3N5.3ClH/c19-18(20,21)13-5-1-3-11(7-13)14-8-16(25-17(22)24-14)26-9-12-4-2-6-23-15(12)10-26;;;/h1,3,5,7-8,12,15,23H,2,4,6,9-10H2,(H2,22,24,25);3*1H/t12-,15+;;;/m1.../s1
InChIKeyVGAISKQGJXUEKV-LKRNKTNVSA-N
MW472.77 g/mol
LogP4.20
Rot. Bonds2

About 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;trihydrochloride

4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;trihydrochloride (PubChem CID 140575742) has the molecular formula C18H23Cl3F3N5 and a molecular weight of 472.77 g/mol. Its IUPAC name is 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;trihydrochloride.

Molecular Properties

Compound Name4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;trihydrochloride
PubChem CID140575742
Molecular FormulaC18H23Cl3F3N5
Molecular Weight472.77 g/mol
Exact Mass471.10
IUPAC Name4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;trihydrochloride
SMILESCl.Cl.Cl.Nc1nc(-c2cccc(C(F)(F)F)c2)cc(N2C[C@H]3CCCN[C@H]3C2)n1
InChIInChI=1S/C18H20F3N5.3ClH/c19-18(20,21)13-5-1-3-11(7-13)14-8-16(25-17(22)24-14)26-9-12-4-2-6-23-15(12)10-26;;;/h1,3,5,7-8,12,15,23H,2,4,6,9-10H2,(H2,22,24,25);3*1H/t12-,15+;;;/m1.../s1
InChIKeyVGAISKQGJXUEKV-LKRNKTNVSA-N
XLogP4.20
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.77
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;trihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;trihydrochloride?
The IUPAC name of 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;trihydrochloride (CID 140575742) is 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;trihydrochloride.
What is the SMILES notation for 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;trihydrochloride?
The canonical SMILES for 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;trihydrochloride is Cl.Cl.Cl.Nc1nc(-c2cccc(C(F)(F)F)c2)cc(N2C[C@H]3CCCN[C@H]3C2)n1.
What is the InChIKey of 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;trihydrochloride?
The InChIKey is VGAISKQGJXUEKV-LKRNKTNVSA-N. The full InChI is InChI=1S/C18H20F3N5.3ClH/c19-18(20,21)13-5-1-3-11(7-13)14-8-16(25-17(22)24-14)26-9-12-4-2-6-23-15(12)10-26;;;/h1,3,5,7-8,12,15,23H,2,4,6,9-10H2,(H2,22,24,25);3*1H/t12-,15+;;;/m1.../s1.
What are the key properties of 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;trihydrochloride?
4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;trihydrochloride has a molecular weight of 472.77 g/mol, XLogP of 4.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;trihydrochloride is sourced from PubChem (CID 140575742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).