5-[[4-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile

C18H18F3N7 — CID 150207616

IUPAC5-[[4-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESN#Cc1ccc(Nc2ncc(C(F)(F)F)c(NC3CN4CCC3CC4)n2)cn1
InChIInChI=1S/C18H18F3N7/c19-18(20,21)14-9-24-17(25-13-2-1-12(7-22)23-8-13)27-16(14)26-15-10-28-5-3-11(15)4-6-28/h1-2,8-9,11,15H,3-6,10H2,(H2,24,25,26,27)
InChIKeyFQUMKGALYJKXQB-UHFFFAOYSA-N
MW389.39 g/mol
LogP3.01
Rot. Bonds4

About 5-[[4-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile

5-[[4-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile (PubChem CID 150207616) has the molecular formula C18H18F3N7 and a molecular weight of 389.39 g/mol. Its IUPAC name is 5-[[4-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
PubChem CID150207616
Molecular FormulaC18H18F3N7
Molecular Weight389.39 g/mol
Exact Mass389.16
IUPAC Name5-[[4-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESN#Cc1ccc(Nc2ncc(C(F)(F)F)c(NC3CN4CCC3CC4)n2)cn1
InChIInChI=1S/C18H18F3N7/c19-18(20,21)14-9-24-17(25-13-2-1-12(7-22)23-8-13)27-16(14)26-15-10-28-5-3-11(15)4-6-28/h1-2,8-9,11,15H,3-6,10H2,(H2,24,25,26,27)
InChIKeyFQUMKGALYJKXQB-UHFFFAOYSA-N
XLogP3.01
TPSA89.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 5-[[4-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile (CID 150207616) is 5-[[4-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[[4-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 5-[[4-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile is N#Cc1ccc(Nc2ncc(C(F)(F)F)c(NC3CN4CCC3CC4)n2)cn1.
What is the InChIKey of 5-[[4-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The InChIKey is FQUMKGALYJKXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N7/c19-18(20,21)14-9-24-17(25-13-2-1-12(7-22)23-8-13)27-16(14)26-15-10-28-5-3-11(15)4-6-28/h1-2,8-9,11,15H,3-6,10H2,(H2,24,25,26,27).
What are the key properties of 5-[[4-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
5-[[4-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile has a molecular weight of 389.39 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 150207616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).