N-[(1S)-1-[2-cyclopropyl-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide

C37H30F7N9O3S — CID 166910475

About N-[(1S)-1-[2-cyclopropyl-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide

N-[(1S)-1-[2-cyclopropyl-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide (PubChem CID 166910475) has the molecular formula C37H30F7N9O3S and a molecular weight of 813.76 g/mol. Its IUPAC name is N-[(1S)-1-[2-cyclopropyl-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[2-cyclopropyl-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide
• PubChem CID: 166910475
• Molecular Formula: C37H30F7N9O3S
• Molecular Weight: 813.76 g/mol
• Exact Mass: 813.21
• IUPAC Name: N-[(1S)-1-[2-cyclopropyl-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide
• SMILES: Cn1nc(NS(C)(=O)=O)c2cccc(-c3cc4[nH]c(C5CC5)nc4nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C=C[C@H]43)c21
• InChI: InChI=1S/C37H30F7N9O3S/c1-52-30-20(4-3-5-22(30)34(50-52)51-57(2,55)56)23-14-26-35(48-33(46-26)17-6-7-17)47-29(23)25(12-16-10-18(38)13-19(39)11-16)45-27(54)15-53-32-28(31(49-53)37(42,43)44)21-8-9-24(21)36(32,40)41/h3-5,8-11,13-14,17,21,24-25H,6-7,12,15H2,1-2H3,(H,45,54)(H,50,51)(H,46,47,48)/t21-,24+,25-/m0/s1
• InChIKey: QEUVWIAARNUNSH-GPUOULLFSA-N
• XLogP: 6.73
• TPSA: 152.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.76
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-cyclopropyl-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide?

The IUPAC name of N-[(1S)-1-[2-cyclopropyl-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide (CID 166910475) is N-[(1S)-1-[2-cyclopropyl-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-[2-cyclopropyl-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[2-cyclopropyl-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide is Cn1nc(NS(C)(=O)=O)c2cccc(-c3cc4[nH]c(C5CC5)nc4nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C=C[C@H]43)c21.

What is the InChIKey of N-[(1S)-1-[2-cyclopropyl-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide?

The InChIKey is QEUVWIAARNUNSH-GPUOULLFSA-N. The full InChI is InChI=1S/C37H30F7N9O3S/c1-52-30-20(4-3-5-22(30)34(50-52)51-57(2,55)56)23-14-26-35(48-33(46-26)17-6-7-17)47-29(23)25(12-16-10-18(38)13-19(39)11-16)45-27(54)15-53-32-28(31(49-53)37(42,43)44)21-8-9-24(21)36(32,40)41/h3-5,8-11,13-14,17,21,24-25H,6-7,12,15H2,1-2H3,(H,45,54)(H,50,51)(H,46,47,48)/t21-,24+,25-/m0/s1.

What are the key properties of N-[(1S)-1-[2-cyclopropyl-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide?

N-[(1S)-1-[2-cyclopropyl-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide has a molecular weight of 813.76 g/mol, XLogP of 6.73, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[2-cyclopropyl-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide is sourced from PubChem (CID 166910475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).