[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C20H19F3N8O — CID 90445448

IUPAC[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1ccc(C(=O)N2C3CCC2C(Nc2cnc(C(F)(F)F)cn2)C3)c(-n2ccnn2)n1
InChIInChI=1S/C20H19F3N8O/c1-11-2-4-13(18(27-11)30-7-6-26-29-30)19(32)31-12-3-5-15(31)14(8-12)28-17-10-24-16(9-25-17)20(21,22)23/h2,4,6-7,9-10,12,14-15H,3,5,8H2,1H3,(H,25,28)
InChIKeyYKJKTWPHPTVCHC-UHFFFAOYSA-N
MW444.42 g/mol
LogP2.64
Rot. Bonds4

About [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90445448) has the molecular formula C20H19F3N8O and a molecular weight of 444.42 g/mol. Its IUPAC name is [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90445448
Molecular FormulaC20H19F3N8O
Molecular Weight444.42 g/mol
Exact Mass444.16
IUPAC Name[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1ccc(C(=O)N2C3CCC2C(Nc2cnc(C(F)(F)F)cn2)C3)c(-n2ccnn2)n1
InChIInChI=1S/C20H19F3N8O/c1-11-2-4-13(18(27-11)30-7-6-26-29-30)19(32)31-12-3-5-15(31)14(8-12)28-17-10-24-16(9-25-17)20(21,22)23/h2,4,6-7,9-10,12,14-15H,3,5,8H2,1H3,(H,25,28)
InChIKeyYKJKTWPHPTVCHC-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90445448) is [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is Cc1ccc(C(=O)N2C3CCC2C(Nc2cnc(C(F)(F)F)cn2)C3)c(-n2ccnn2)n1.
What is the InChIKey of [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is YKJKTWPHPTVCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N8O/c1-11-2-4-13(18(27-11)30-7-6-26-29-30)19(32)31-12-3-5-15(31)14(8-12)28-17-10-24-16(9-25-17)20(21,22)23/h2,4,6-7,9-10,12,14-15H,3,5,8H2,1H3,(H,25,28).
What are the key properties of [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 444.42 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90445448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).