2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone

C59H63F3N10O3 — CID 159112155

About 2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone

2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone (PubChem CID 159112155) has the molecular formula C59H63F3N10O3 and a molecular weight of 1017.21 g/mol. Its IUPAC name is 2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
• PubChem CID: 159112155
• Molecular Formula: C59H63F3N10O3
• Molecular Weight: 1017.21 g/mol
• Exact Mass: 1016.50
• IUPAC Name: 2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
• SMILES: Cc1nc2cc(-c3n[nH]c4c3CN(C(=O)C[C@@H]3CCCN(Cc5c(F)cccc5F)C3)CC4)ccc2o1.Cn1ncc2cc(C3=NCC4=C3CN(C(=O)CC3CCC5CCC3N5Cc3ccccc3F)CC4)ccc21
• InChI: InChI=1S/C31H34FN5O.C28H29F2N5O2/c1-35-28-10-7-21(14-24(28)17-34-35)31-26-19-36(13-12-22(26)16-33-31)30(38)15-20-6-8-25-9-11-29(20)37(25)18-23-4-2-3-5-27(23)32;1-17-31-25-13-19(7-8-26(25)37-17)28-21-16-35(11-9-24(21)32-33-28)27(36)12-18-4-3-10-34(14-18)15-20-22(29)5-2-6-23(20)30/h2-5,7,10,14,17,20,25,29H,6,8-9,11-13,15-16,18-19H2,1H3;2,5-8,13,18H,3-4,9-12,14-16H2,1H3,(H,32,33)/t;18-/m.0/s1
• InChIKey: KEQBKXAGVPYBES-MXHDAQFASA-N
• XLogP: 9.87
• TPSA: 131.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.21
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?

The IUPAC name of 2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone (CID 159112155) is 2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?

The canonical SMILES for 2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone is Cc1nc2cc(-c3n[nH]c4c3CN(C(=O)C[C@@H]3CCCN(Cc5c(F)cccc5F)C3)CC4)ccc2o1.Cn1ncc2cc(C3=NCC4=C3CN(C(=O)CC3CCC5CCC3N5Cc3ccccc3F)CC4)ccc21.

What is the InChIKey of 2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?

The InChIKey is KEQBKXAGVPYBES-MXHDAQFASA-N. The full InChI is InChI=1S/C31H34FN5O.C28H29F2N5O2/c1-35-28-10-7-21(14-24(28)17-34-35)31-26-19-36(13-12-22(26)16-33-31)30(38)15-20-6-8-25-9-11-29(20)37(25)18-23-4-2-3-5-27(23)32;1-17-31-25-13-19(7-8-26(25)37-17)28-21-16-35(11-9-24(21)32-33-28)27(36)12-18-4-3-10-34(14-18)15-20-22(29)5-2-6-23(20)30/h2-5,7,10,14,17,20,25,29H,6,8-9,11-13,15-16,18-19H2,1H3;2,5-8,13,18H,3-4,9-12,14-16H2,1H3,(H,32,33)/t;18-/m.0/s1.

What are the key properties of 2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?

2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone has a molecular weight of 1017.21 g/mol, XLogP of 9.87, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 159112155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).