5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(oxetan-3-ylamino)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide

C34H26F9N7O3S — CID 162530416

About 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(oxetan-3-ylamino)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide

5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(oxetan-3-ylamino)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide (PubChem CID 162530416) has the molecular formula C34H26F9N7O3S and a molecular weight of 783.68 g/mol. Its IUPAC name is 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(oxetan-3-ylamino)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(oxetan-3-ylamino)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide
• PubChem CID: 162530416
• Molecular Formula: C34H26F9N7O3S
• Molecular Weight: 783.68 g/mol
• Exact Mass: 783.17
• IUPAC Name: 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(oxetan-3-ylamino)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide
• SMILES: NC(=O)c1cc(-c2cc3sc(NC4COC4)nc3nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)ccc1F
• InChI: InChI=1S/C34H26F9N7O3S/c35-16-5-14(6-17(36)9-16)7-22(46-24(51)11-50-28-25(27(49-50)29(38)39)33(40,41)3-4-34(28,42)43)26-19(15-1-2-21(37)20(8-15)30(44)52)10-23-31(47-26)48-32(54-23)45-18-12-53-13-18/h1-2,5-6,8-10,18,22,29H,3-4,7,11-13H2,(H2,44,52)(H,46,51)(H,45,47,48)/t22-/m0/s1
• InChIKey: LKSRNRSHYQFYFF-QFIPXVFZSA-N
• XLogP: 6.90
• TPSA: 137.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.68
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(oxetan-3-ylamino)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?

The IUPAC name of 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(oxetan-3-ylamino)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide (CID 162530416) is 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(oxetan-3-ylamino)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide.

What is the SMILES notation for 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(oxetan-3-ylamino)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?

The canonical SMILES for 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(oxetan-3-ylamino)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide is NC(=O)c1cc(-c2cc3sc(NC4COC4)nc3nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)ccc1F.

What is the InChIKey of 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(oxetan-3-ylamino)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?

The InChIKey is LKSRNRSHYQFYFF-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H26F9N7O3S/c35-16-5-14(6-17(36)9-16)7-22(46-24(51)11-50-28-25(27(49-50)29(38)39)33(40,41)3-4-34(28,42)43)26-19(15-1-2-21(37)20(8-15)30(44)52)10-23-31(47-26)48-32(54-23)45-18-12-53-13-18/h1-2,5-6,8-10,18,22,29H,3-4,7,11-13H2,(H2,44,52)(H,46,51)(H,45,47,48)/t22-/m0/s1.

What are the key properties of 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(oxetan-3-ylamino)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?

5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(oxetan-3-ylamino)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide has a molecular weight of 783.68 g/mol, XLogP of 6.90, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(oxetan-3-ylamino)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide is sourced from PubChem (CID 162530416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).