6-[2-(5-chloro-2,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole;tris(5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide)

C120H103Cl2F6N19O3S2 — CID 159537511

IUPAC6-[2-(5-chloro-2,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole;tris(5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide)
SMILESCc1cc(-c2ncccc2-c2ccn3ncc(C(=O)NC4CC5CCC(C4)N5C)c3c2)ccc1F.Cc1cc(-c2ncccc2-c2ccn3ncc(C(=O)NC4CC5CCC(C4)N5C)c3c2)ccc1F.Cc1cc(-c2ncccc2-c2ccn3ncc(C(=O)NC4CC5CCC(C4)N5C)c3c2)ccc1F.Fc1cc(F)c(-c2ncccc2-c2ccc3ncsc3c2)cc1Cl.Fc1ccc(Cl)cc1-c1ncccc1-c1ccc2ncsc2c1
InChIInChI=1S/3C28H28FN5O.C18H9ClF2N2S.C18H10ClFN2S/c3*1-17-12-19(5-8-25(17)29)27-23(4-3-10-30-27)18-9-11-34-26(13-18)24(16-31-34)28(35)32-20-14-21-6-7-22(15-20)33(21)2;19-13-7-12(14(20)8-15(13)21)18-11(2-1-5-22-18)10-3-4-16-17(6-10)24-9-23-16;19-12-4-5-15(20)14(9-12)18-13(2-1-7-21-18)11-3-6-16-17(8-11)23-10-22-16/h3*3-5,8-13,16,20-22H,6-7,14-15H2,1-2H3,(H,32,35);1-9H;1-10H
InChIKeyMDTWXSCTJKQAFF-UHFFFAOYSA-N
MW2108.30 g/mol
LogP26.37
Rot. Bonds16

About 6-[2-(5-chloro-2,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole;tris(5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide)

6-[2-(5-chloro-2,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole;tris(5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide) (PubChem CID 159537511) has the molecular formula C120H103Cl2F6N19O3S2 and a molecular weight of 2108.30 g/mol. Its IUPAC name is 6-[2-(5-chloro-2,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole;tris(5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide).

Molecular Properties

Compound Name6-[2-(5-chloro-2,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole;tris(5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide)
PubChem CID159537511
Molecular FormulaC120H103Cl2F6N19O3S2
Molecular Weight2108.30 g/mol
Exact Mass2105.72
IUPAC Name6-[2-(5-chloro-2,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole;tris(5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide)
SMILESCc1cc(-c2ncccc2-c2ccn3ncc(C(=O)NC4CC5CCC(C4)N5C)c3c2)ccc1F.Cc1cc(-c2ncccc2-c2ccn3ncc(C(=O)NC4CC5CCC(C4)N5C)c3c2)ccc1F.Cc1cc(-c2ncccc2-c2ccn3ncc(C(=O)NC4CC5CCC(C4)N5C)c3c2)ccc1F.Fc1cc(F)c(-c2ncccc2-c2ccc3ncsc3c2)cc1Cl.Fc1ccc(Cl)cc1-c1ncccc1-c1ccc2ncsc2c1
InChIInChI=1S/3C28H28FN5O.C18H9ClF2N2S.C18H10ClFN2S/c3*1-17-12-19(5-8-25(17)29)27-23(4-3-10-30-27)18-9-11-34-26(13-18)24(16-31-34)28(35)32-20-14-21-6-7-22(15-20)33(21)2;19-13-7-12(14(20)8-15(13)21)18-11(2-1-5-22-18)10-3-4-16-17(6-10)24-9-23-16;19-12-4-5-15(20)14(9-12)18-13(2-1-7-21-18)11-3-6-16-17(8-11)23-10-22-16/h3*3-5,8-13,16,20-22H,6-7,14-15H2,1-2H3,(H,32,35);1-9H;1-10H
InChIKeyMDTWXSCTJKQAFF-UHFFFAOYSA-N
XLogP26.37
TPSA239.15 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002108.30
LogP ≤ 526.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 6-[2-(5-chloro-2,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole;tris(5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-chloro-2,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole;tris(5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide)?
The IUPAC name of 6-[2-(5-chloro-2,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole;tris(5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide) (CID 159537511) is 6-[2-(5-chloro-2,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole;tris(5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide).
What is the SMILES notation for 6-[2-(5-chloro-2,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole;tris(5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide)?
The canonical SMILES for 6-[2-(5-chloro-2,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole;tris(5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide) is Cc1cc(-c2ncccc2-c2ccn3ncc(C(=O)NC4CC5CCC(C4)N5C)c3c2)ccc1F.Cc1cc(-c2ncccc2-c2ccn3ncc(C(=O)NC4CC5CCC(C4)N5C)c3c2)ccc1F.Cc1cc(-c2ncccc2-c2ccn3ncc(C(=O)NC4CC5CCC(C4)N5C)c3c2)ccc1F.Fc1cc(F)c(-c2ncccc2-c2ccc3ncsc3c2)cc1Cl.Fc1ccc(Cl)cc1-c1ncccc1-c1ccc2ncsc2c1.
What is the InChIKey of 6-[2-(5-chloro-2,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole;tris(5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide)?
The InChIKey is MDTWXSCTJKQAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C28H28FN5O.C18H9ClF2N2S.C18H10ClFN2S/c3*1-17-12-19(5-8-25(17)29)27-23(4-3-10-30-27)18-9-11-34-26(13-18)24(16-31-34)28(35)32-20-14-21-6-7-22(15-20)33(21)2;19-13-7-12(14(20)8-15(13)21)18-11(2-1-5-22-18)10-3-4-16-17(6-10)24-9-23-16;19-12-4-5-15(20)14(9-12)18-13(2-1-7-21-18)11-3-6-16-17(8-11)23-10-22-16/h3*3-5,8-13,16,20-22H,6-7,14-15H2,1-2H3,(H,32,35);1-9H;1-10H.
What are the key properties of 6-[2-(5-chloro-2,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole;tris(5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide)?
6-[2-(5-chloro-2,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole;tris(5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide) has a molecular weight of 2108.30 g/mol, XLogP of 26.37, 16 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-chloro-2,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole;tris(5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide) is sourced from PubChem (CID 159537511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).