[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(1R,6S)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone

C20H19F3N8O — CID 52919937

IUPAC[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(1R,6S)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
SMILESCc1ccc(C(=O)N2CC[C@H]3CN(c4nccc(C(F)(F)F)n4)[C@H]3C2)c(-n2ccnn2)n1
InChIInChI=1S/C20H19F3N8O/c1-12-2-3-14(17(26-12)31-9-7-25-28-31)18(32)29-8-5-13-10-30(15(13)11-29)19-24-6-4-16(27-19)20(21,22)23/h2-4,6-7,9,13,15H,5,8,10-11H2,1H3/t13-,15-/m0/s1
InChIKeyFCTUBUGTPHYNDM-ZFWWWQNUSA-N
MW444.42 g/mol
LogP2.13
Rot. Bonds3

About [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(1R,6S)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone

[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(1R,6S)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone (PubChem CID 52919937) 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]-[(1R,6S)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone.

Molecular Properties

Compound Name[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(1R,6S)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
PubChem CID52919937
Molecular FormulaC20H19F3N8O
Molecular Weight444.42 g/mol
Exact Mass444.16
IUPAC Name[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(1R,6S)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
SMILESCc1ccc(C(=O)N2CC[C@H]3CN(c4nccc(C(F)(F)F)n4)[C@H]3C2)c(-n2ccnn2)n1
InChIInChI=1S/C20H19F3N8O/c1-12-2-3-14(17(26-12)31-9-7-25-28-31)18(32)29-8-5-13-10-30(15(13)11-29)19-24-6-4-16(27-19)20(21,22)23/h2-4,6-7,9,13,15H,5,8,10-11H2,1H3/t13-,15-/m0/s1
InChIKeyFCTUBUGTPHYNDM-ZFWWWQNUSA-N
XLogP2.13
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(1R,6S)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone with MolForge

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Related Compounds

Zanvipixant
CID 90408860
[3-(18F)fluoro-2-(trifluoromethyl)-4-pyridinyl]-[(6S)-6-methyl-1-pyrimidin-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 168283093
[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 52918933
[(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-methyl-2-(trifluoromethyl)pyridin-4-yl]methanone
CID 86271111
[(1R,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 73356708
3-[(1-Decyltriazol-4-yl)methyl]-2-ethyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 127045722
2-Phenyl-3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 127045936
2-Ethyl-3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 127045937
N-[8-[[(3S)-4-(3,3-difluorocyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methylpyridine-3-carboxamide
CID 155526216
6-methyl-N-[7-methyl-8-[[(3S)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyridine-3-carboxamide
CID 155536039
6-methyl-N-[7-methyl-8-[[(3S)-3-methyl-4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyridine-3-carboxamide
CID 155550250
6-methyl-N-[7-methyl-8-[[(3S)-3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyridine-3-carboxamide
CID 155555952

Frequently Asked Questions

What is the IUPAC name of [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(1R,6S)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone?
The IUPAC name of [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(1R,6S)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone (CID 52919937) is [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(1R,6S)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone.
What is the SMILES notation for [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(1R,6S)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone?
The canonical SMILES for [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(1R,6S)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone is Cc1ccc(C(=O)N2CC[C@H]3CN(c4nccc(C(F)(F)F)n4)[C@H]3C2)c(-n2ccnn2)n1.
What is the InChIKey of [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(1R,6S)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone?
The InChIKey is FCTUBUGTPHYNDM-ZFWWWQNUSA-N. The full InChI is InChI=1S/C20H19F3N8O/c1-12-2-3-14(17(26-12)31-9-7-25-28-31)18(32)29-8-5-13-10-30(15(13)11-29)19-24-6-4-16(27-19)20(21,22)23/h2-4,6-7,9,13,15H,5,8,10-11H2,1H3/t13-,15-/m0/s1.
What are the key properties of [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(1R,6S)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone?
[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(1R,6S)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone has a molecular weight of 444.42 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 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]-[(1R,6S)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone is sourced from PubChem (CID 52919937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).