4-[[4-fluoro-3-[5-methyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4H-phthalazin-1-one

C26H19F4N7O2S — CID 155295526

IUPAC4-[[4-fluoro-3-[5-methyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4H-phthalazin-1-one
SMILESCC1CN(C(=O)c2cc(CC3N=NC(=O)c4ccccc43)ccc2F)Cc2nnc(-c3nc(C(F)(F)F)cs3)n21
InChIInChI=1S/C26H19F4N7O2S/c1-13-10-36(11-21-33-34-22(37(13)21)24-31-20(12-40-24)26(28,29)30)25(39)17-8-14(6-7-18(17)27)9-19-15-4-2-3-5-16(15)23(38)35-32-19/h2-8,12-13,19H,9-11H2,1H3
InChIKeyZNFBMTQVPXMTIU-UHFFFAOYSA-N
MW569.54 g/mol
LogP5.67
Rot. Bonds4

About 4-[[4-fluoro-3-[5-methyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4H-phthalazin-1-one

4-[[4-fluoro-3-[5-methyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4H-phthalazin-1-one (PubChem CID 155295526) has the molecular formula C26H19F4N7O2S and a molecular weight of 569.54 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[5-methyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[5-methyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4H-phthalazin-1-one
PubChem CID155295526
Molecular FormulaC26H19F4N7O2S
Molecular Weight569.54 g/mol
Exact Mass569.13
IUPAC Name4-[[4-fluoro-3-[5-methyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4H-phthalazin-1-one
SMILESCC1CN(C(=O)c2cc(CC3N=NC(=O)c4ccccc43)ccc2F)Cc2nnc(-c3nc(C(F)(F)F)cs3)n21
InChIInChI=1S/C26H19F4N7O2S/c1-13-10-36(11-21-33-34-22(37(13)21)24-31-20(12-40-24)26(28,29)30)25(39)17-8-14(6-7-18(17)27)9-19-15-4-2-3-5-16(15)23(38)35-32-19/h2-8,12-13,19H,9-11H2,1H3
InChIKeyZNFBMTQVPXMTIU-UHFFFAOYSA-N
XLogP5.67
TPSA105.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.54
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[[4-fluoro-3-[5-methyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4H-phthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[5-methyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-[5-methyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4H-phthalazin-1-one (CID 155295526) is 4-[[4-fluoro-3-[5-methyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-[5-methyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-[5-methyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4H-phthalazin-1-one is CC1CN(C(=O)c2cc(CC3N=NC(=O)c4ccccc43)ccc2F)Cc2nnc(-c3nc(C(F)(F)F)cs3)n21.
What is the InChIKey of 4-[[4-fluoro-3-[5-methyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4H-phthalazin-1-one?
The InChIKey is ZNFBMTQVPXMTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N7O2S/c1-13-10-36(11-21-33-34-22(37(13)21)24-31-20(12-40-24)26(28,29)30)25(39)17-8-14(6-7-18(17)27)9-19-15-4-2-3-5-16(15)23(38)35-32-19/h2-8,12-13,19H,9-11H2,1H3.
What are the key properties of 4-[[4-fluoro-3-[5-methyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4H-phthalazin-1-one?
4-[[4-fluoro-3-[5-methyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4H-phthalazin-1-one has a molecular weight of 569.54 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[5-methyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4H-phthalazin-1-one is sourced from PubChem (CID 155295526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).