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

C22H16F4N6O2 — CID 129262011

IUPAC4-[[3-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3cc(F)ccc23)ccc1F)N1CCn2c(nnc2C(F)F)C1
InChIInChI=1S/C22H16F4N6O2/c23-12-2-3-13-14(9-12)21(33)30-27-17(13)8-11-1-4-16(24)15(7-11)22(34)31-5-6-32-18(10-31)28-29-20(32)19(25)26/h1-4,7,9,19H,5-6,8,10H2,(H,30,33)
InChIKeyICPKJEORLOPKJS-UHFFFAOYSA-N
MW472.40 g/mol
LogP2.98
Rot. Bonds4

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

4-[[3-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one (PubChem CID 129262011) has the molecular formula C22H16F4N6O2 and a molecular weight of 472.40 g/mol. Its IUPAC name is 4-[[3-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one
PubChem CID129262011
Molecular FormulaC22H16F4N6O2
Molecular Weight472.40 g/mol
Exact Mass472.13
IUPAC Name4-[[3-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3cc(F)ccc23)ccc1F)N1CCn2c(nnc2C(F)F)C1
InChIInChI=1S/C22H16F4N6O2/c23-12-2-3-13-14(9-12)21(33)30-27-17(13)8-11-1-4-16(24)15(7-11)22(34)31-5-6-32-18(10-31)28-29-20(32)19(25)26/h1-4,7,9,19H,5-6,8,10H2,(H,30,33)
InChIKeyICPKJEORLOPKJS-UHFFFAOYSA-N
XLogP2.98
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 56833254
4-[[4-fluoro-3-(3-methoxy-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 129262094
4-[[4-fluoro-3-[3-(2-hydroxypropan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 129261549
7-fluoro-4-[[4-fluoro-3-[3-[(propan-2-ylamino)methyl]azetidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;hydrochloride
CID 142736924
2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoacetamide
CID 167751548
7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 56832573
4-[[3-[1-bromo-3-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 123495790
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[[4-fluoro-3-(3,5,5-trimethyl-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 118944553
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
4-[[4-fluoro-3-[4-(2-fluoropropanimidoyl)-3-iminopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 123269411
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one (CID 129262011) is 4-[[3-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one is O=C(c1cc(Cc2n[nH]c(=O)c3cc(F)ccc23)ccc1F)N1CCn2c(nnc2C(F)F)C1.
What is the InChIKey of 4-[[3-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one?
The InChIKey is ICPKJEORLOPKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N6O2/c23-12-2-3-13-14(9-12)21(33)30-27-17(13)8-11-1-4-16(24)15(7-11)22(34)31-5-6-32-18(10-31)28-29-20(32)19(25)26/h1-4,7,9,19H,5-6,8,10H2,(H,30,33).
What are the key properties of 4-[[3-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one?
4-[[3-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one has a molecular weight of 472.40 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one is sourced from PubChem (CID 129262011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).