2-chloro-5-(trifluoromethyl)pyridine;4-isocyano-N-methyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-5-yl]methyl]aniline;4-isocyano-N-methyl-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyridin-5-yl]methyl]aniline;methane

C52H52BClF6N10O2 — CID 159795205

IUPAC2-chloro-5-(trifluoromethyl)pyridine;4-isocyano-N-methyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-5-yl]methyl]aniline;4-isocyano-N-methyl-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyridin-5-yl]methyl]aniline;methane
SMILESC.C.FC(F)(F)c1ccc(Cl)nc1.[C-]#[N+]c1ccc(N(C)Cc2ccn3ncc(-c4ccc(C(F)(F)F)cn4)c3c2)cc1.[C-]#[N+]c1ccc(N(C)Cc2ccn3ncc(B4OC(C)(C)C(C)(C)O4)c3c2)cc1
InChIInChI=1S/C22H25BN4O2.C22H16F3N5.C6H3ClF3N.2CH4/c1-21(2)22(3,4)29-23(28-21)19-14-25-27-12-11-16(13-20(19)27)15-26(6)18-9-7-17(24-5)8-10-18;1-26-17-4-6-18(7-5-17)29(2)14-15-9-10-30-21(11-15)19(13-28-30)20-8-3-16(12-27-20)22(23,24)25;7-5-2-1-4(3-11-5)6(8,9)10;;/h7-14H,15H2,1-4,6H3;3-13H,14H2,2H3;1-3H;2*1H4
InChIKeyNJBQDCCRFDMSNB-UHFFFAOYSA-N
MW1009.31 g/mol
LogP13.45
Rot. Bonds8

About 2-chloro-5-(trifluoromethyl)pyridine;4-isocyano-N-methyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-5-yl]methyl]aniline;4-isocyano-N-methyl-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyridin-5-yl]methyl]aniline;methane

2-chloro-5-(trifluoromethyl)pyridine;4-isocyano-N-methyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-5-yl]methyl]aniline;4-isocyano-N-methyl-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyridin-5-yl]methyl]aniline;methane (PubChem CID 159795205) has the molecular formula C52H52BClF6N10O2 and a molecular weight of 1009.31 g/mol. Its IUPAC name is 2-chloro-5-(trifluoromethyl)pyridine;4-isocyano-N-methyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-5-yl]methyl]aniline;4-isocyano-N-methyl-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyridin-5-yl]methyl]aniline;methane.

Molecular Properties

Compound Name2-chloro-5-(trifluoromethyl)pyridine;4-isocyano-N-methyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-5-yl]methyl]aniline;4-isocyano-N-methyl-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyridin-5-yl]methyl]aniline;methane
PubChem CID159795205
Molecular FormulaC52H52BClF6N10O2
Molecular Weight1009.31 g/mol
Exact Mass1008.40
IUPAC Name2-chloro-5-(trifluoromethyl)pyridine;4-isocyano-N-methyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-5-yl]methyl]aniline;4-isocyano-N-methyl-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyridin-5-yl]methyl]aniline;methane
SMILESC.C.FC(F)(F)c1ccc(Cl)nc1.[C-]#[N+]c1ccc(N(C)Cc2ccn3ncc(-c4ccc(C(F)(F)F)cn4)c3c2)cc1.[C-]#[N+]c1ccc(N(C)Cc2ccn3ncc(B4OC(C)(C)C(C)(C)O4)c3c2)cc1
InChIInChI=1S/C22H25BN4O2.C22H16F3N5.C6H3ClF3N.2CH4/c1-21(2)22(3,4)29-23(28-21)19-14-25-27-12-11-16(13-20(19)27)15-26(6)18-9-7-17(24-5)8-10-18;1-26-17-4-6-18(7-5-17)29(2)14-15-9-10-30-21(11-15)19(13-28-30)20-8-3-16(12-27-20)22(23,24)25;7-5-2-1-4(3-11-5)6(8,9)10;;/h7-14H,15H2,1-4,6H3;3-13H,14H2,2H3;1-3H;2*1H4
InChIKeyNJBQDCCRFDMSNB-UHFFFAOYSA-N
XLogP13.45
TPSA94.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.31
LogP ≤ 513.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-chloro-5-(trifluoromethyl)pyridine;4-isocyano-N-methyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-5-yl]methyl]aniline;4-isocyano-N-methyl-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyridin-5-yl]methyl]aniline;methane with MolForge

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Related Compounds

2-Fluoro-6-(trifluoromethyl)pyridine;2-(1-pyridin-3-ylpyrazol-4-yl)-6-(trifluoromethyl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
CID 157116497
6-(6-Chloro-4-methyl-2-pyridinyl)-1-(6-methyl-2-pyridinyl)indazole;2,6-dichloro-4-(trifluoromethyl)pyridine;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 159172760
6-(2-Chloropyrimidin-4-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;2,4-dichloropyrimidine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole
CID 159266282
Potassium;5-chloro-2-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)quinoline;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)quinoline;acetate
CID 159726103
5-Chloro-2-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)quinoline;2,5-dichloro-3-(trifluoromethyl)quinoline;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 160452271
1-[7-[[2-(5-Chloro-2-fluorophenyl)-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-2-yl]-2-methylpropan-2-ol
CID 67469609
5-Chloro-6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane
CID 157391706
5-Chloro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;2,5-dichloro-3-methylquinoline;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 157503601
4-Chloro-2-(1-methylpyrazol-3-yl)quinoline;2,4-dichloroquinoline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 157887670
5-Chloro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;methane;3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 158843707
1-[7-[[2-(5-Chloro-2-fluorophenyl)-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]-2-methylpropan-2-ol;1-[7-[[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-2-yl]-2-methylpropan-2-ol
CID 159027562
1-Chloro-5,6,7,8-tetrahydroisoquinoline;1-(2-methylpyrazol-3-yl)-5,6,7,8-tetrahydroisoquinoline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 159868470

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(trifluoromethyl)pyridine;4-isocyano-N-methyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-5-yl]methyl]aniline;4-isocyano-N-methyl-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyridin-5-yl]methyl]aniline;methane?
The IUPAC name of 2-chloro-5-(trifluoromethyl)pyridine;4-isocyano-N-methyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-5-yl]methyl]aniline;4-isocyano-N-methyl-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyridin-5-yl]methyl]aniline;methane (CID 159795205) is 2-chloro-5-(trifluoromethyl)pyridine;4-isocyano-N-methyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-5-yl]methyl]aniline;4-isocyano-N-methyl-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyridin-5-yl]methyl]aniline;methane.
What is the SMILES notation for 2-chloro-5-(trifluoromethyl)pyridine;4-isocyano-N-methyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-5-yl]methyl]aniline;4-isocyano-N-methyl-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyridin-5-yl]methyl]aniline;methane?
The canonical SMILES for 2-chloro-5-(trifluoromethyl)pyridine;4-isocyano-N-methyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-5-yl]methyl]aniline;4-isocyano-N-methyl-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyridin-5-yl]methyl]aniline;methane is C.C.FC(F)(F)c1ccc(Cl)nc1.[C-]#[N+]c1ccc(N(C)Cc2ccn3ncc(-c4ccc(C(F)(F)F)cn4)c3c2)cc1.[C-]#[N+]c1ccc(N(C)Cc2ccn3ncc(B4OC(C)(C)C(C)(C)O4)c3c2)cc1.
What is the InChIKey of 2-chloro-5-(trifluoromethyl)pyridine;4-isocyano-N-methyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-5-yl]methyl]aniline;4-isocyano-N-methyl-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyridin-5-yl]methyl]aniline;methane?
The InChIKey is NJBQDCCRFDMSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BN4O2.C22H16F3N5.C6H3ClF3N.2CH4/c1-21(2)22(3,4)29-23(28-21)19-14-25-27-12-11-16(13-20(19)27)15-26(6)18-9-7-17(24-5)8-10-18;1-26-17-4-6-18(7-5-17)29(2)14-15-9-10-30-21(11-15)19(13-28-30)20-8-3-16(12-27-20)22(23,24)25;7-5-2-1-4(3-11-5)6(8,9)10;;/h7-14H,15H2,1-4,6H3;3-13H,14H2,2H3;1-3H;2*1H4.
What are the key properties of 2-chloro-5-(trifluoromethyl)pyridine;4-isocyano-N-methyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-5-yl]methyl]aniline;4-isocyano-N-methyl-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyridin-5-yl]methyl]aniline;methane?
2-chloro-5-(trifluoromethyl)pyridine;4-isocyano-N-methyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-5-yl]methyl]aniline;4-isocyano-N-methyl-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyridin-5-yl]methyl]aniline;methane has a molecular weight of 1009.31 g/mol, XLogP of 13.45, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(trifluoromethyl)pyridine;4-isocyano-N-methyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-5-yl]methyl]aniline;4-isocyano-N-methyl-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyridin-5-yl]methyl]aniline;methane is sourced from PubChem (CID 159795205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).