2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine

C76H61F15N22O7 — CID 161156653

IUPAC2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine
SMILESFC(F)(F)Cc1nnc2cnccn12.FC(F)(F)Cc1nnc2n1CCNC2.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2CC(F)(F)F)C1.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2CC(F)(F)F)C1
InChIInChI=1S/2C23H18F4N6O2.C16H11FN2O3.C7H9F3N4.C7H5F3N4/c2*24-17-6-5-13(10-18-14-3-1-2-4-15(14)21(34)31-28-18)9-16(17)22(35)32-7-8-33-19(11-23(25,26)27)29-30-20(33)12-32;17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14;2*8-7(9,10)3-5-12-13-6-4-11-1-2-14(5)6/h2*1-6,9H,7-8,10-12H2,(H,31,34);1-7H,8H2,(H,19,20)(H,21,22);11H,1-4H2;1-2,4H,3H2
InChIKeyUPJOGHVLWHICFI-UHFFFAOYSA-N
MW1679.44 g/mol
LogP10.08
Rot. Bonds13

About 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine

2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 161156653) has the molecular formula C76H61F15N22O7 and a molecular weight of 1679.44 g/mol. Its IUPAC name is 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID161156653
Molecular FormulaC76H61F15N22O7
Molecular Weight1679.44 g/mol
Exact Mass1678.49
IUPAC Name2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine
SMILESFC(F)(F)Cc1nnc2cnccn12.FC(F)(F)Cc1nnc2n1CCNC2.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2CC(F)(F)F)C1.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2CC(F)(F)F)C1
InChIInChI=1S/2C23H18F4N6O2.C16H11FN2O3.C7H9F3N4.C7H5F3N4/c2*24-17-6-5-13(10-18-14-3-1-2-4-15(14)21(34)31-28-18)9-16(17)22(35)32-7-8-33-19(11-23(25,26)27)29-30-20(33)12-32;17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14;2*8-7(9,10)3-5-12-13-6-4-11-1-2-14(5)6/h2*1-6,9H,7-8,10-12H2,(H,31,34);1-7H,8H2,(H,19,20)(H,21,22);11H,1-4H2;1-2,4H,3H2
InChIKeyUPJOGHVLWHICFI-UHFFFAOYSA-N
XLogP10.08
TPSA362.41 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds13
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001679.44
LogP ≤ 510.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Analyze 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine with MolForge

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Related Compounds

bis[[[(sulfanylidene-lambda4-sulfanylidene)-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfane;6-chloro-N,N-dimethylpyrazin-2-amine;2,6-dichloropyrazine;N,N-dimethyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-5-amine;N,N-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-5-amine;2-fluoro-5-[(4-oxo-3H-isoquinolin-1-yl)methyl]benzoic acid;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;6-hydrazinyl-N,N-dimethylpyrazin-2-amine;N-methylmethanamine;molecular hydrogen;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 157126855
bis[[[(sulfanylidene-lambda4-sulfanylidene)-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfane;6-chloro-N,N-dimethylpyrazin-2-amine;2,6-dichloropyrazine;N,N-dimethyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-5-amine;N,N-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-5-amine;4-[[4-fluoro-3-[5-methoxy-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-isoquinolin-1-yl)methyl]benzoic acid;6-hydrazinyl-N,N-dimethylpyrazin-2-amine;N-methylmethanamine;molecular hydrogen;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 157192836
3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride
CID 157576585
N,N-dimethyl-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide;1,1-dimethyl-3-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea;[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;methane;(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
CID 157838535
bis(2-[4-[[4-(3-aminopropyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone);tert-butyl N-[3-[4-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]carbamate;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid
CID 157923200
N,N-dimethyl-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide;1,1-dimethyl-3-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea;2-(5-fluoro-2-imino-1-pyridinyl)-2-imino-1-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone;[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
CID 158322081
2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);2-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine
CID 158687657
3-bromo-1,1,1-trifluoropropan-2-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);pyrazin-2-amine;2-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine
CID 158972204
4-[[3-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;1-bromo-3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine;tert-butyl 1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate;tert-butyl 3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine;hydrochloride
CID 159154264
2-phenylimidazo[1,2-a]pyridin-3-amine;N-(2-phenylimidazo[1,2-a]pyridin-3-yl)-3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide;3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoic acid
CID 159543318
2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(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);3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride
CID 160987499
2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);methane;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 161335994

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine (CID 161156653) is 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine is FC(F)(F)Cc1nnc2cnccn12.FC(F)(F)Cc1nnc2n1CCNC2.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2CC(F)(F)F)C1.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2CC(F)(F)F)C1.
What is the InChIKey of 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is UPJOGHVLWHICFI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H18F4N6O2.C16H11FN2O3.C7H9F3N4.C7H5F3N4/c2*24-17-6-5-13(10-18-14-3-1-2-4-15(14)21(34)31-28-18)9-16(17)22(35)32-7-8-33-19(11-23(25,26)27)29-30-20(33)12-32;17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14;2*8-7(9,10)3-5-12-13-6-4-11-1-2-14(5)6/h2*1-6,9H,7-8,10-12H2,(H,31,34);1-7H,8H2,(H,19,20)(H,21,22);11H,1-4H2;1-2,4H,3H2.
What are the key properties of 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine?
2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 1679.44 g/mol, XLogP of 10.08, 13 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 161156653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).