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

C27H26F3N9O3 — CID 164749685

IUPAC10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]amino]pyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
SMILESCn1nc(-c2ccnc(-n3ccn4c5c(cc4c3=O)CC(C)(C)C5)c2CO)cc(Nc2cn(CC(F)(F)F)nn2)c1=O
InChIInChI=1S/C27H26F3N9O3/c1-26(2)10-15-8-20-25(42)39(7-6-38(20)21(15)11-26)23-17(13-40)16(4-5-31-23)18-9-19(24(41)36(3)34-18)32-22-12-37(35-33-22)14-27(28,29)30/h4-9,12,32,40H,10-11,13-14H2,1-3H3
InChIKeyXJZGOEJZHVOFDT-UHFFFAOYSA-N
MW581.56 g/mol
LogP2.76
Rot. Bonds6

About 10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]amino]pyridazin-3-yl]-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]pyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one (PubChem CID 164749685) has the molecular formula C27H26F3N9O3 and a molecular weight of 581.56 g/mol. Its IUPAC name is 10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]amino]pyridazin-3-yl]-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]pyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
PubChem CID164749685
Molecular FormulaC27H26F3N9O3
Molecular Weight581.56 g/mol
Exact Mass581.21
IUPAC Name10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]amino]pyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
SMILESCn1nc(-c2ccnc(-n3ccn4c5c(cc4c3=O)CC(C)(C)C5)c2CO)cc(Nc2cn(CC(F)(F)F)nn2)c1=O
InChIInChI=1S/C27H26F3N9O3/c1-26(2)10-15-8-20-25(42)39(7-6-38(20)21(15)11-26)23-17(13-40)16(4-5-31-23)18-9-19(24(41)36(3)34-18)32-22-12-37(35-33-22)14-27(28,29)30/h4-9,12,32,40H,10-11,13-14H2,1-3H3
InChIKeyXJZGOEJZHVOFDT-UHFFFAOYSA-N
XLogP2.76
TPSA137.16 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.56
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]amino]pyridazin-3-yl]-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]pyridazin-3-yl]-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]pyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one (CID 164749685) is 10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]amino]pyridazin-3-yl]-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]pyridazin-3-yl]-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]pyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one is Cn1nc(-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]pyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
The InChIKey is XJZGOEJZHVOFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N9O3/c1-26(2)10-15-8-20-25(42)39(7-6-38(20)21(15)11-26)23-17(13-40)16(4-5-31-23)18-9-19(24(41)36(3)34-18)32-22-12-37(35-33-22)14-27(28,29)30/h4-9,12,32,40H,10-11,13-14H2,1-3H3.
What are the key properties of 10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]amino]pyridazin-3-yl]-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]pyridazin-3-yl]-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 581.56 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 12 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]pyridazin-3-yl]-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 164749685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).