N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;5-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine

C101H76Cl2F5N17O5 — CID 159711777

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;5-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;5-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine (PubChem CID 159711777) has the molecular formula C101H76Cl2F5N17O5 and a molecular weight of 1773.73 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;5-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine.

Molecular Properties

• Compound Name: N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;5-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine
• PubChem CID: 159711777
• Molecular Formula: C101H76Cl2F5N17O5
• Molecular Weight: 1773.73 g/mol
• Exact Mass: 1771.55
• IUPAC Name: N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;5-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine
• SMILES: Cc1cc(-c2ncccc2-c2ccc3c(N)noc3c2)ccc1F.Cc1cc(-c2ncccc2-c2ccc3onc(N)c3c2)ccc1F.Cc1cc(-c2ncccc2-c2ccn3ncc(C(=O)N[C@H]4CN5CCC4CC5)c3c2)ccc1F.Nc1noc2cc(-c3cccnc3-c3ccc(F)c(Cl)c3)ccc12.Nc1noc2ccc(-c3cccnc3-c3ccc(F)c(Cl)c3)cc12
• InChI: InChI=1S/C27H26FN5O.2C19H14FN3O.2C18H11ClFN3O/c1-17-13-20(4-5-23(17)28)26-21(3-2-9-29-26)19-8-12-33-25(14-19)22(15-30-33)27(34)31-24-16-32-10-6-18(24)7-11-32;1-11-9-13(4-6-16(11)20)18-14(3-2-8-22-18)12-5-7-17-15(10-12)19(21)23-24-17;1-11-9-13(5-7-16(11)20)18-14(3-2-8-22-18)12-4-6-15-17(10-12)24-23-19(15)21;19-14-9-11(3-5-15(14)20)17-12(2-1-7-22-17)10-4-6-16-13(8-10)18(21)23-24-16;19-14-8-11(4-6-15(14)20)17-12(2-1-7-22-17)10-3-5-13-16(9-10)24-23-18(13)21/h2-5,8-9,12-15,18,24H,6-7,10-11,16H2,1H3,(H,31,34);2*2-10H,1H3,(H2,21,23);2*1-9H,(H2,21,23)/t24-;;;;/m0..../s1
• InChIKey: MYXUEUZLVHWCIL-YDXCJGEBSA-N
• XLogP: 23.37
• TPSA: 322.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1773.73
LogP ≤ 5	23.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;5-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine?

The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;5-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine (CID 159711777) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;5-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine.

What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;5-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine?

The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;5-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine is Cc1cc(-c2ncccc2-c2ccc3c(N)noc3c2)ccc1F.Cc1cc(-c2ncccc2-c2ccc3onc(N)c3c2)ccc1F.Cc1cc(-c2ncccc2-c2ccn3ncc(C(=O)N[C@H]4CN5CCC4CC5)c3c2)ccc1F.Nc1noc2cc(-c3cccnc3-c3ccc(F)c(Cl)c3)ccc12.Nc1noc2ccc(-c3cccnc3-c3ccc(F)c(Cl)c3)cc12.

What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;5-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine?

The InChIKey is MYXUEUZLVHWCIL-YDXCJGEBSA-N. The full InChI is InChI=1S/C27H26FN5O.2C19H14FN3O.2C18H11ClFN3O/c1-17-13-20(4-5-23(17)28)26-21(3-2-9-29-26)19-8-12-33-25(14-19)22(15-30-33)27(34)31-24-16-32-10-6-18(24)7-11-32;1-11-9-13(4-6-16(11)20)18-14(3-2-8-22-18)12-5-7-17-15(10-12)19(21)23-24-17;1-11-9-13(5-7-16(11)20)18-14(3-2-8-22-18)12-4-6-15-17(10-12)24-23-19(15)21;19-14-9-11(3-5-15(14)20)17-12(2-1-7-22-17)10-4-6-16-13(8-10)18(21)23-24-16;19-14-8-11(4-6-15(14)20)17-12(2-1-7-22-17)10-3-5-13-16(9-10)24-23-18(13)21/h2-5,8-9,12-15,18,24H,6-7,10-11,16H2,1H3,(H,31,34);2*2-10H,1H3,(H2,21,23);2*1-9H,(H2,21,23)/t24-;;;;/m0..../s1.

What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;5-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine?

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;5-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine has a molecular weight of 1773.73 g/mol, XLogP of 23.37, 12 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;5-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 159711777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).