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

C21H20F3N7O — CID 86270753

IUPAC[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CC3CC(Nc4ccc(C(F)(F)F)cn4)C2C3)n1
InChIInChI=1S/C21H20F3N7O/c1-12-2-4-16(31-26-6-7-27-31)19(28-12)20(32)30-11-13-8-15(17(30)9-13)29-18-5-3-14(10-25-18)21(22,23)24/h2-7,10,13,15,17H,8-9,11H2,1H3,(H,25,29)
InChIKeyDUSWDGIUZGEZMC-UHFFFAOYSA-N
MW443.43 g/mol
LogP3.10
Rot. Bonds4

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

[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 86270753) has the molecular formula C21H20F3N7O and a molecular weight of 443.43 g/mol. Its IUPAC name is [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]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)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID86270753
Molecular FormulaC21H20F3N7O
Molecular Weight443.43 g/mol
Exact Mass443.17
IUPAC Name[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CC3CC(Nc4ccc(C(F)(F)F)cn4)C2C3)n1
InChIInChI=1S/C21H20F3N7O/c1-12-2-4-16(31-26-6-7-27-31)19(28-12)20(32)30-11-13-8-15(17(30)9-13)29-18-5-3-14(10-25-18)21(22,23)24/h2-7,10,13,15,17H,8-9,11H2,1H3,(H,25,29)
InChIKeyDUSWDGIUZGEZMC-UHFFFAOYSA-N
XLogP3.10
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]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)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 86270753) is [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]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)-2-pyridinyl]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)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CC3CC(Nc4ccc(C(F)(F)F)cn4)C2C3)n1.
What is the InChIKey of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is DUSWDGIUZGEZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7O/c1-12-2-4-16(31-26-6-7-27-31)19(28-12)20(32)30-11-13-8-15(17(30)9-13)29-18-5-3-14(10-25-18)21(22,23)24/h2-7,10,13,15,17H,8-9,11H2,1H3,(H,25,29).
What are the key properties of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 443.43 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 86270753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).