[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C20H19F3N8O — CID 90454380

IUPAC[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CC3CC(Nc4ncc(C(F)(F)F)cn4)C2C3)n1
InChIInChI=1S/C20H19F3N8O/c1-11-2-3-15(31-26-4-5-27-31)17(28-11)18(32)30-10-12-6-14(16(30)7-12)29-19-24-8-13(9-25-19)20(21,22)23/h2-5,8-9,12,14,16H,6-7,10H2,1H3,(H,24,25,29)
InChIKeyBLGUJDDADBTVBG-UHFFFAOYSA-N
MW444.42 g/mol
LogP2.49
Rot. Bonds4

About [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 90454380) has the molecular formula C20H19F3N8O and a molecular weight of 444.42 g/mol. Its IUPAC name is [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID90454380
Molecular FormulaC20H19F3N8O
Molecular Weight444.42 g/mol
Exact Mass444.16
IUPAC Name[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CC3CC(Nc4ncc(C(F)(F)F)cn4)C2C3)n1
InChIInChI=1S/C20H19F3N8O/c1-11-2-3-15(31-26-4-5-27-31)17(28-11)18(32)30-10-12-6-14(16(30)7-12)29-19-24-8-13(9-25-19)20(21,22)23/h2-5,8-9,12,14,16H,6-7,10H2,1H3,(H,24,25,29)
InChIKeyBLGUJDDADBTVBG-UHFFFAOYSA-N
XLogP2.49
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 90454380) is [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CC3CC(Nc4ncc(C(F)(F)F)cn4)C2C3)n1.
What is the InChIKey of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is BLGUJDDADBTVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N8O/c1-11-2-3-15(31-26-4-5-27-31)17(28-11)18(32)30-10-12-6-14(16(30)7-12)29-19-24-8-13(9-25-19)20(21,22)23/h2-5,8-9,12,14,16H,6-7,10H2,1H3,(H,24,25,29).
What are the key properties of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 444.42 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 90454380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).