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

C69H56F12N16O7 — CID 161335994

IUPAC2-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
SMILESC.FC(F)(F)c1nnc2n1CCNC2.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(cnc2C(F)(F)F)C1.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(cnc2C(F)(F)F)C1
InChIInChI=1S/2C23H17F4N5O2.C16H11FN2O3.C6H7F3N4.CH4/c2*24-18-6-5-13(10-19-15-3-1-2-4-16(15)20(33)30-29-19)9-17(18)21(34)31-7-8-32-14(12-31)11-28-22(32)23(25,26)27;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;7-6(8,9)5-12-11-4-3-10-1-2-13(4)5;/h2*1-6,9,11H,7-8,10,12H2,(H,30,33);1-7H,8H2,(H,19,20)(H,21,22);10H,1-3H2;1H4
InChIKeyVMARUDWPANUEOO-UHFFFAOYSA-N
MW1449.29 g/mol
LogP10.44
Rot. Bonds9

About 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

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 (PubChem CID 161335994) has the molecular formula C69H56F12N16O7 and a molecular weight of 1449.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID161335994
Molecular FormulaC69H56F12N16O7
Molecular Weight1449.29 g/mol
Exact Mass1448.43
IUPAC Name2-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
SMILESC.FC(F)(F)c1nnc2n1CCNC2.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(cnc2C(F)(F)F)C1.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(cnc2C(F)(F)F)C1
InChIInChI=1S/2C23H17F4N5O2.C16H11FN2O3.C6H7F3N4.CH4/c2*24-18-6-5-13(10-19-15-3-1-2-4-16(15)20(33)30-29-19)9-17(18)21(34)31-7-8-32-14(12-31)11-28-22(32)23(25,26)27;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;7-6(8,9)5-12-11-4-3-10-1-2-13(4)5;/h2*1-6,9,11H,7-8,10,12H2,(H,30,33);1-7H,8H2,(H,19,20)(H,21,22);10H,1-3H2;1H4
InChIKeyVMARUDWPANUEOO-UHFFFAOYSA-N
XLogP10.44
TPSA293.55 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001449.29
LogP ≤ 510.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze 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 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
2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;2-[(3S)-3-phenylbutanoyl]benzoic acid
CID 157154000
1-amino-3-(2-methylphenyl)piperidin-2-one;1-bromo-3-iodopropane;2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[3-(2-methylphenyl)-2-oxopiperidin-1-yl]prop-2-enamide;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enoic acid;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 157268646
4-[3-(4-carboxy-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzamide
CID 157391324
N-ethyl-2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzamide;2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoic acid
CID 157526992
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
4-[[4-fluoro-3-[1-(morpholine-4-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;morpholin-4-yl-[3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]methanone
CID 157590014
2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;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;methane;2-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine;hydroiodide
CID 157840909
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
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
5-Ethyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid;3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]naphthalene-2-carboxylic acid
CID 158803356
4-[3-(4-carboxy-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;N-ethyl-4-[3-[4-(ethylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzamide
CID 158886085

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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.FC(F)(F)c1nnc2n1CCNC2.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(cnc2C(F)(F)F)C1.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(cnc2C(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-(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?
The InChIKey is VMARUDWPANUEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H17F4N5O2.C16H11FN2O3.C6H7F3N4.CH4/c2*24-18-6-5-13(10-19-15-3-1-2-4-16(15)20(33)30-29-19)9-17(18)21(34)31-7-8-32-14(12-31)11-28-22(32)23(25,26)27;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;7-6(8,9)5-12-11-4-3-10-1-2-13(4)5;/h2*1-6,9,11H,7-8,10,12H2,(H,30,33);1-7H,8H2,(H,19,20)(H,21,22);10H,1-3H2;1H4.
What are the key properties of 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?
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 has a molecular weight of 1449.29 g/mol, XLogP of 10.44, 9 rotatable bonds, 5 hydrogen bond donors, and 17 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-(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 is sourced from PubChem (CID 161335994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).