4-chloro-2-methylpyridine;deuterio(fluoro)methane;3-[4-(2-fluoro-4-pyridinyl)phenyl]-1-(4-pyrazin-2-ylphenyl)propan-1-one;methane;[4-(2-methyl-4-pyridinyl)phenyl]methanamine;4-pyrazin-2-ylbenzoic acid;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride

C70H78BCl2F2N9O5 — CID 159578406

IUPAC4-chloro-2-methylpyridine;deuterio(fluoro)methane;3-[4-(2-fluoro-4-pyridinyl)phenyl]-1-(4-pyrazin-2-ylphenyl)propan-1-one;methane;[4-(2-methyl-4-pyridinyl)phenyl]methanamine;4-pyrazin-2-ylbenzoic acid;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride
SMILESC.C.CC1(C)OB(c2ccc(CN)cc2)OC1(C)C.Cc1cc(-c2ccc(CN)cc2)ccn1.Cc1cc(Cl)ccn1.Cl.O=C(CCc1ccc(-c2ccnc(F)c2)cc1)c1ccc(-c2cnccn2)cc1.O=C(O)c1ccc(-c2cnccn2)cc1.[2H]CF
InChIInChI=1S/C24H18FN3O.C13H20BNO2.C13H14N2.C11H8N2O2.C6H6ClN.CH3F.2CH4.ClH/c25-24-15-21(11-12-28-24)18-4-1-17(2-5-18)3-10-23(29)20-8-6-19(7-9-20)22-16-26-13-14-27-22;1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11;1-10-8-13(6-7-15-10)12-4-2-11(9-14)3-5-12;14-11(15)9-3-1-8(2-4-9)10-7-12-5-6-13-10;1-5-4-6(7)2-3-8-5;1-2;;;/h1-2,4-9,11-16H,3,10H2;5-8H,9,15H2,1-4H3;2-8H,9,14H2,1H3;1-7H,(H,14,15);2-4H,1H3;1H3;2*1H4;1H/i;;;;;1D;;;
InChIKeyLYXCWKPDSXDKQK-MQTHTPQTSA-N
MW1246.17 g/mol
LogP15.29
Rot. Bonds12

About 4-chloro-2-methylpyridine;deuterio(fluoro)methane;3-[4-(2-fluoro-4-pyridinyl)phenyl]-1-(4-pyrazin-2-ylphenyl)propan-1-one;methane;[4-(2-methyl-4-pyridinyl)phenyl]methanamine;4-pyrazin-2-ylbenzoic acid;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride

4-chloro-2-methylpyridine;deuterio(fluoro)methane;3-[4-(2-fluoro-4-pyridinyl)phenyl]-1-(4-pyrazin-2-ylphenyl)propan-1-one;methane;[4-(2-methyl-4-pyridinyl)phenyl]methanamine;4-pyrazin-2-ylbenzoic acid;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride (PubChem CID 159578406) has the molecular formula C70H78BCl2F2N9O5 and a molecular weight of 1246.17 g/mol. Its IUPAC name is 4-chloro-2-methylpyridine;deuterio(fluoro)methane;3-[4-(2-fluoro-4-pyridinyl)phenyl]-1-(4-pyrazin-2-ylphenyl)propan-1-one;methane;[4-(2-methyl-4-pyridinyl)phenyl]methanamine;4-pyrazin-2-ylbenzoic acid;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride.

Molecular Properties

Compound Name4-chloro-2-methylpyridine;deuterio(fluoro)methane;3-[4-(2-fluoro-4-pyridinyl)phenyl]-1-(4-pyrazin-2-ylphenyl)propan-1-one;methane;[4-(2-methyl-4-pyridinyl)phenyl]methanamine;4-pyrazin-2-ylbenzoic acid;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride
PubChem CID159578406
Molecular FormulaC70H78BCl2F2N9O5
Molecular Weight1246.17 g/mol
Exact Mass1244.56
IUPAC Name4-chloro-2-methylpyridine;deuterio(fluoro)methane;3-[4-(2-fluoro-4-pyridinyl)phenyl]-1-(4-pyrazin-2-ylphenyl)propan-1-one;methane;[4-(2-methyl-4-pyridinyl)phenyl]methanamine;4-pyrazin-2-ylbenzoic acid;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride
SMILESC.C.CC1(C)OB(c2ccc(CN)cc2)OC1(C)C.Cc1cc(-c2ccc(CN)cc2)ccn1.Cc1cc(Cl)ccn1.Cl.O=C(CCc1ccc(-c2ccnc(F)c2)cc1)c1ccc(-c2cnccn2)cc1.O=C(O)c1ccc(-c2cnccn2)cc1.[2H]CF
InChIInChI=1S/C24H18FN3O.C13H20BNO2.C13H14N2.C11H8N2O2.C6H6ClN.CH3F.2CH4.ClH/c25-24-15-21(11-12-28-24)18-4-1-17(2-5-18)3-10-23(29)20-8-6-19(7-9-20)22-16-26-13-14-27-22;1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11;1-10-8-13(6-7-15-10)12-4-2-11(9-14)3-5-12;14-11(15)9-3-1-8(2-4-9)10-7-12-5-6-13-10;1-5-4-6(7)2-3-8-5;1-2;;;/h1-2,4-9,11-16H,3,10H2;5-8H,9,15H2,1-4H3;2-8H,9,14H2,1H3;1-7H,(H,14,15);2-4H,1H3;1H3;2*1H4;1H/i;;;;;1D;;;
InChIKeyLYXCWKPDSXDKQK-MQTHTPQTSA-N
XLogP15.29
TPSA215.10 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001246.17
LogP ≤ 515.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-chloro-2-methylpyridine;deuterio(fluoro)methane;3-[4-(2-fluoro-4-pyridinyl)phenyl]-1-(4-pyrazin-2-ylphenyl)propan-1-one;methane;[4-(2-methyl-4-pyridinyl)phenyl]methanamine;4-pyrazin-2-ylbenzoic acid;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride with MolForge

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Related Compounds

4-Chloro-2-methylpyridine;3-(4-chloro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(4-chloro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate
CID 167635965
magnesium;tert-butyl (2R,4S)-2-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)piperidine-1-carboxylate;carbanide;1-(2-chloro-4-pyridinyl)ethanone;2-(2-chloro-4-pyridinyl)propan-2-ol;(4-fluorophenyl)boronic acid;2-[(2R,4S)-2-(4-fluorophenyl)piperidin-4-yl]propan-2-ol;2-[2-(4-fluorophenyl)piperidin-4-yl]propan-2-ol;2-[2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol;methane;bromide
CID 157873367
(4-Chloro-3-fluorophenyl)methanamine;deuterio(fluoro)methane;[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methanamine;3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]-1-(4-pyrimidin-5-ylphenyl)propan-1-one;methane;(2-methyl-4-pyridinyl)boronic acid;4-pyrimidin-5-ylbenzoic acid
CID 157890973
lithium;2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;methyl 4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;hydroxide;hydrate
CID 160674357
2-[[6-(3-Chloro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid;2-[(5,6-difluoro-3-pyridinyl)amino]-5-methylbenzoic acid;5-methyl-2-[(5-methyl-6-pyridin-2-yl-3-pyridinyl)amino]benzoic acid
CID 161279604
(6-Chloro-3-pyridinyl)methanamine;deuterio(fluoro)methane;methane;(2-methyl-4-pyridinyl)boronic acid;[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;3-[6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(4-pyrazin-2-ylphenyl)propan-1-one;4-pyrazin-2-ylbenzoic acid
CID 161633428
4-(5-Butylpyrazin-2-yl)-2-octylbenzoic acid;4-(5-heptylpyrazin-2-yl)-2-octylbenzoic acid;2-octyl-4-(5-octylpyrazin-2-yl)benzoic acid;2-octyl-4-(5-pentylpyrazin-2-yl)benzoic acid;2-octyl-4-(5-propylpyrazin-2-yl)benzoic acid
CID 173405697

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylpyridine;deuterio(fluoro)methane;3-[4-(2-fluoro-4-pyridinyl)phenyl]-1-(4-pyrazin-2-ylphenyl)propan-1-one;methane;[4-(2-methyl-4-pyridinyl)phenyl]methanamine;4-pyrazin-2-ylbenzoic acid;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride?
The IUPAC name of 4-chloro-2-methylpyridine;deuterio(fluoro)methane;3-[4-(2-fluoro-4-pyridinyl)phenyl]-1-(4-pyrazin-2-ylphenyl)propan-1-one;methane;[4-(2-methyl-4-pyridinyl)phenyl]methanamine;4-pyrazin-2-ylbenzoic acid;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride (CID 159578406) is 4-chloro-2-methylpyridine;deuterio(fluoro)methane;3-[4-(2-fluoro-4-pyridinyl)phenyl]-1-(4-pyrazin-2-ylphenyl)propan-1-one;methane;[4-(2-methyl-4-pyridinyl)phenyl]methanamine;4-pyrazin-2-ylbenzoic acid;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride.
What is the SMILES notation for 4-chloro-2-methylpyridine;deuterio(fluoro)methane;3-[4-(2-fluoro-4-pyridinyl)phenyl]-1-(4-pyrazin-2-ylphenyl)propan-1-one;methane;[4-(2-methyl-4-pyridinyl)phenyl]methanamine;4-pyrazin-2-ylbenzoic acid;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride?
The canonical SMILES for 4-chloro-2-methylpyridine;deuterio(fluoro)methane;3-[4-(2-fluoro-4-pyridinyl)phenyl]-1-(4-pyrazin-2-ylphenyl)propan-1-one;methane;[4-(2-methyl-4-pyridinyl)phenyl]methanamine;4-pyrazin-2-ylbenzoic acid;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride is C.C.CC1(C)OB(c2ccc(CN)cc2)OC1(C)C.Cc1cc(-c2ccc(CN)cc2)ccn1.Cc1cc(Cl)ccn1.Cl.O=C(CCc1ccc(-c2ccnc(F)c2)cc1)c1ccc(-c2cnccn2)cc1.O=C(O)c1ccc(-c2cnccn2)cc1.[2H]CF.
What is the InChIKey of 4-chloro-2-methylpyridine;deuterio(fluoro)methane;3-[4-(2-fluoro-4-pyridinyl)phenyl]-1-(4-pyrazin-2-ylphenyl)propan-1-one;methane;[4-(2-methyl-4-pyridinyl)phenyl]methanamine;4-pyrazin-2-ylbenzoic acid;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride?
The InChIKey is LYXCWKPDSXDKQK-MQTHTPQTSA-N. The full InChI is InChI=1S/C24H18FN3O.C13H20BNO2.C13H14N2.C11H8N2O2.C6H6ClN.CH3F.2CH4.ClH/c25-24-15-21(11-12-28-24)18-4-1-17(2-5-18)3-10-23(29)20-8-6-19(7-9-20)22-16-26-13-14-27-22;1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11;1-10-8-13(6-7-15-10)12-4-2-11(9-14)3-5-12;14-11(15)9-3-1-8(2-4-9)10-7-12-5-6-13-10;1-5-4-6(7)2-3-8-5;1-2;;;/h1-2,4-9,11-16H,3,10H2;5-8H,9,15H2,1-4H3;2-8H,9,14H2,1H3;1-7H,(H,14,15);2-4H,1H3;1H3;2*1H4;1H/i;;;;;1D;;;.
What are the key properties of 4-chloro-2-methylpyridine;deuterio(fluoro)methane;3-[4-(2-fluoro-4-pyridinyl)phenyl]-1-(4-pyrazin-2-ylphenyl)propan-1-one;methane;[4-(2-methyl-4-pyridinyl)phenyl]methanamine;4-pyrazin-2-ylbenzoic acid;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride?
4-chloro-2-methylpyridine;deuterio(fluoro)methane;3-[4-(2-fluoro-4-pyridinyl)phenyl]-1-(4-pyrazin-2-ylphenyl)propan-1-one;methane;[4-(2-methyl-4-pyridinyl)phenyl]methanamine;4-pyrazin-2-ylbenzoic acid;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride has a molecular weight of 1246.17 g/mol, XLogP of 15.29, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylpyridine;deuterio(fluoro)methane;3-[4-(2-fluoro-4-pyridinyl)phenyl]-1-(4-pyrazin-2-ylphenyl)propan-1-one;methane;[4-(2-methyl-4-pyridinyl)phenyl]methanamine;4-pyrazin-2-ylbenzoic acid;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride is sourced from PubChem (CID 159578406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).