4-[[3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one

C26H29F3N8O2 — CID 138374939

IUPAC4-[[3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
SMILESO=C1NNC(Cc2ccc(C(F)(F)F)c(C(=O)N3CCN(c4ccc5n[nH]nc5n4)CC3)c2)C2CCCCC12
InChIInChI=1S/C26H29F3N8O2/c27-26(28,29)19-6-5-15(14-21-16-3-1-2-4-17(16)24(38)34-31-21)13-18(19)25(39)37-11-9-36(10-12-37)22-8-7-20-23(30-22)33-35-32-20/h5-8,13,16-17,21,31H,1-4,9-12,14H2,(H,34,38)(H,30,32,33,35)
InChIKeyVICZDOIQCIHYBU-UHFFFAOYSA-N
MW542.57 g/mol
LogP2.69
Rot. Bonds4

About 4-[[3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one

4-[[3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one (PubChem CID 138374939) has the molecular formula C26H29F3N8O2 and a molecular weight of 542.57 g/mol. Its IUPAC name is 4-[[3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
PubChem CID138374939
Molecular FormulaC26H29F3N8O2
Molecular Weight542.57 g/mol
Exact Mass542.24
IUPAC Name4-[[3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
SMILESO=C1NNC(Cc2ccc(C(F)(F)F)c(C(=O)N3CCN(c4ccc5n[nH]nc5n4)CC3)c2)C2CCCCC12
InChIInChI=1S/C26H29F3N8O2/c27-26(28,29)19-6-5-15(14-21-16-3-1-2-4-17(16)24(38)34-31-21)13-18(19)25(39)37-11-9-36(10-12-37)22-8-7-20-23(30-22)33-35-32-20/h5-8,13,16-17,21,31H,1-4,9-12,14H2,(H,34,38)(H,30,32,33,35)
InChIKeyVICZDOIQCIHYBU-UHFFFAOYSA-N
XLogP2.69
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.57
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one (CID 138374939) is 4-[[3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one is O=C1NNC(Cc2ccc(C(F)(F)F)c(C(=O)N3CCN(c4ccc5n[nH]nc5n4)CC3)c2)C2CCCCC12.
What is the InChIKey of 4-[[3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The InChIKey is VICZDOIQCIHYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N8O2/c27-26(28,29)19-6-5-15(14-21-16-3-1-2-4-17(16)24(38)34-31-21)13-18(19)25(39)37-11-9-36(10-12-37)22-8-7-20-23(30-22)33-35-32-20/h5-8,13,16-17,21,31H,1-4,9-12,14H2,(H,34,38)(H,30,32,33,35).
What are the key properties of 4-[[3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
4-[[3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one has a molecular weight of 542.57 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one is sourced from PubChem (CID 138374939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).