N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-[4-(oxetan-3-yl)piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide

C41H35F7N10O4S2 — CID 166910482

About N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-[4-(oxetan-3-yl)piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide

N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-[4-(oxetan-3-yl)piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide (PubChem CID 166910482) has the molecular formula C41H35F7N10O4S2 and a molecular weight of 928.92 g/mol. Its IUPAC name is N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-[4-(oxetan-3-yl)piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-[4-(oxetan-3-yl)piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide
• PubChem CID: 166910482
• Molecular Formula: C41H35F7N10O4S2
• Molecular Weight: 928.92 g/mol
• Exact Mass: 928.22
• IUPAC Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-[4-(oxetan-3-yl)piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide
• SMILES: Cn1nc(NS(C)(=O)=O)c2cccc(-c3cc4sc(N5CCN(C6COC6)CC5)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/C41H35F7N10O4S2/c1-55-34-24(4-3-5-26(34)37(53-55)54-64(2,60)61)27-16-30-38(51-39(63-30)57-10-8-56(9-11-57)23-18-62-19-23)50-33(27)29(14-20-12-21(42)15-22(43)13-20)49-31(59)17-58-36-32(35(52-58)41(46,47)48)25-6-7-28(25)40(36,44)45/h3-5,12-13,15-16,23,25,28-29H,8-11,14,17-19H2,1-2H3,(H,49,59)(H,53,54)/t25-,28+,29-/m0/s1
• InChIKey: FGXCQARDGJNRSK-OYFGVDPJSA-N
• XLogP: 5.55
• TPSA: 152.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.92
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-[4-(oxetan-3-yl)piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide (CID 166910482) is N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-[4-(oxetan-3-yl)piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide.

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

The canonical SMILES for N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-[4-(oxetan-3-yl)piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide is Cn1nc(NS(C)(=O)=O)c2cccc(-c3cc4sc(N5CCN(C6COC6)CC5)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)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-[4-(oxetan-3-yl)piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide?

The InChIKey is FGXCQARDGJNRSK-OYFGVDPJSA-N. The full InChI is InChI=1S/C41H35F7N10O4S2/c1-55-34-24(4-3-5-26(34)37(53-55)54-64(2,60)61)27-16-30-38(51-39(63-30)57-10-8-56(9-11-57)23-18-62-19-23)50-33(27)29(14-20-12-21(42)15-22(43)13-20)49-31(59)17-58-36-32(35(52-58)41(46,47)48)25-6-7-28(25)40(36,44)45/h3-5,12-13,15-16,23,25,28-29H,8-11,14,17-19H2,1-2H3,(H,49,59)(H,53,54)/t25-,28+,29-/m0/s1.

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

N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-[4-(oxetan-3-yl)piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide has a molecular weight of 928.92 g/mol, XLogP of 5.55, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-[4-(oxetan-3-yl)piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide is sourced from PubChem (CID 166910482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).