10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one

C28H27F3N8O3 — CID 164749537

IUPAC10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
SMILESCn1cc(-c2ccnc(-n3ccn4c5c(cc4c3=O)CC(C)(C)C5)c2CO)cc(Nc2cn(CC(F)(F)F)nn2)c1=O
InChIInChI=1S/C28H27F3N8O3/c1-27(2)10-16-9-21-26(42)39(7-6-38(21)22(16)11-27)24-19(14-40)18(4-5-32-24)17-8-20(25(41)36(3)12-17)33-23-13-37(35-34-23)15-28(29,30)31/h4-9,12-13,33,40H,10-11,14-15H2,1-3H3
InChIKeyULGWOTYUPPHMIO-UHFFFAOYSA-N
MW580.57 g/mol
LogP3.37
Rot. Bonds6

About 10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one

10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one (PubChem CID 164749537) has the molecular formula C28H27F3N8O3 and a molecular weight of 580.57 g/mol. Its IUPAC name is 10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one.

Molecular Properties

Compound Name10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
PubChem CID164749537
Molecular FormulaC28H27F3N8O3
Molecular Weight580.57 g/mol
Exact Mass580.22
IUPAC Name10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
SMILESCn1cc(-c2ccnc(-n3ccn4c5c(cc4c3=O)CC(C)(C)C5)c2CO)cc(Nc2cn(CC(F)(F)F)nn2)c1=O
InChIInChI=1S/C28H27F3N8O3/c1-27(2)10-16-9-21-26(42)39(7-6-38(21)22(16)11-27)24-19(14-40)18(4-5-32-24)17-8-20(25(41)36(3)12-17)33-23-13-37(35-34-23)15-28(29,30)31/h4-9,12-13,33,40H,10-11,14-15H2,1-3H3
InChIKeyULGWOTYUPPHMIO-UHFFFAOYSA-N
XLogP3.37
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.57
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
The IUPAC name of 10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one (CID 164749537) is 10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one.
What is the SMILES notation for 10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
The canonical SMILES for 10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one is Cn1cc(-c2ccnc(-n3ccn4c5c(cc4c3=O)CC(C)(C)C5)c2CO)cc(Nc2cn(CC(F)(F)F)nn2)c1=O.
What is the InChIKey of 10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
The InChIKey is ULGWOTYUPPHMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N8O3/c1-27(2)10-16-9-21-26(42)39(7-6-38(21)22(16)11-27)24-19(14-40)18(4-5-32-24)17-8-20(25(41)36(3)12-17)33-23-13-37(35-34-23)15-28(29,30)31/h4-9,12-13,33,40H,10-11,14-15H2,1-3H3.
What are the key properties of 10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one has a molecular weight of 580.57 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one is sourced from PubChem (CID 164749537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).