[2-(triazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone

C20H17F3N8O — CID 139504568

IUPAC[2-(triazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone
SMILESO=C(c1cccnc1-n1nccn1)N1CC2CC23CC(Nc2ncc(C(F)(F)F)cn2)C13
InChIInChI=1S/C20H17F3N8O/c21-20(22,23)12-8-25-18(26-9-12)29-14-7-19-6-11(19)10-30(15(14)19)17(32)13-2-1-3-24-16(13)31-27-4-5-28-31/h1-5,8-9,11,14-15H,6-7,10H2,(H,25,26,29)
InChIKeyOXPPNDWJPDGXTC-UHFFFAOYSA-N
MW442.41 g/mol
LogP2.19
Rot. Bonds4

About [2-(triazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone

[2-(triazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone (PubChem CID 139504568) has the molecular formula C20H17F3N8O and a molecular weight of 442.41 g/mol. Its IUPAC name is [2-(triazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone.

Molecular Properties

Compound Name[2-(triazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone
PubChem CID139504568
Molecular FormulaC20H17F3N8O
Molecular Weight442.41 g/mol
Exact Mass442.15
IUPAC Name[2-(triazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone
SMILESO=C(c1cccnc1-n1nccn1)N1CC2CC23CC(Nc2ncc(C(F)(F)F)cn2)C13
InChIInChI=1S/C20H17F3N8O/c21-20(22,23)12-8-25-18(26-9-12)29-14-7-19-6-11(19)10-30(15(14)19)17(32)13-2-1-3-24-16(13)31-27-4-5-28-31/h1-5,8-9,11,14-15H,6-7,10H2,(H,25,26,29)
InChIKeyOXPPNDWJPDGXTC-UHFFFAOYSA-N
XLogP2.19
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(triazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone with MolForge

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Related Compounds

[2-(1,3-thiazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone
CID 139504831
[7-[(5-methyl-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[5-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone
CID 123371247
(6-pyridin-2-yl-1,2-dihydropyridin-5-yl)-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone
CID 139504385
[3-(3-fluoro-2-pyridinyl)-5-methyl-2-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone
CID 139504885
[2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone
CID 139504737
[6-(1,3-oxazol-2-yl)-1,2-dihydropyridin-5-yl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone
CID 146514034
(2-pyridin-3-ylphenyl)-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone
CID 139504344
[7-[(5-chloro-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[3-methyl-6-(triazol-2-yl)-1,2-dihydropyridin-5-yl]methanone
CID 139504154
[7-[(5-chloro-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 123928295
[3-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412280
[(2R,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 86271584
[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 86271014

Frequently Asked Questions

What is the IUPAC name of [2-(triazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone?
The IUPAC name of [2-(triazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone (CID 139504568) is [2-(triazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone.
What is the SMILES notation for [2-(triazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone?
The canonical SMILES for [2-(triazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone is O=C(c1cccnc1-n1nccn1)N1CC2CC23CC(Nc2ncc(C(F)(F)F)cn2)C13.
What is the InChIKey of [2-(triazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone?
The InChIKey is OXPPNDWJPDGXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N8O/c21-20(22,23)12-8-25-18(26-9-12)29-14-7-19-6-11(19)10-30(15(14)19)17(32)13-2-1-3-24-16(13)31-27-4-5-28-31/h1-5,8-9,11,14-15H,6-7,10H2,(H,25,26,29).
What are the key properties of [2-(triazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone?
[2-(triazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone has a molecular weight of 442.41 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(triazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone is sourced from PubChem (CID 139504568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).