N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(4R)-2-oxo-1,3-oxazolidin-4-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide

C38H31ClF6N8O5S — CID 134186218

About N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(4R)-2-oxo-1,3-oxazolidin-4-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(4R)-2-oxo-1,3-oxazolidin-4-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide (PubChem CID 134186218) has the molecular formula C38H31ClF6N8O5S and a molecular weight of 861.22 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(4R)-2-oxo-1,3-oxazolidin-4-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(4R)-2-oxo-1,3-oxazolidin-4-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide
• PubChem CID: 134186218
• Molecular Formula: C38H31ClF6N8O5S
• Molecular Weight: 861.22 g/mol
• Exact Mass: 860.17
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(4R)-2-oxo-1,3-oxazolidin-4-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide
• SMILES: Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#C[C@@H]4COC(=O)N4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3CC[C@H]43)c21
• InChI: InChI=1S/C38H31ClF6N8O5S/c1-52-33-23(8-10-26(39)30(33)36(50-52)51-59(2,56)57)22-6-5-20(3-4-21-16-58-37(55)47-21)46-31(22)27(13-17-11-18(40)14-19(41)12-17)48-28(54)15-53-34-29(32(49-53)35(42)43)24-7-9-25(24)38(34,44)45/h5-6,8,10-12,14,21,24-25,27,35H,7,9,13,15-16H2,1-2H3,(H,47,55)(H,48,54)(H,50,51)/t21-,24+,25-,27+/m1/s1
• InChIKey: RQVDMIBXLITTLM-XFHZLPGWSA-N
• XLogP: 6.23
• TPSA: 162.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.22
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(4R)-2-oxo-1,3-oxazolidin-4-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide?

The IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(4R)-2-oxo-1,3-oxazolidin-4-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide (CID 134186218) is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(4R)-2-oxo-1,3-oxazolidin-4-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(4R)-2-oxo-1,3-oxazolidin-4-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(4R)-2-oxo-1,3-oxazolidin-4-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#C[C@@H]4COC(=O)N4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3CC[C@H]43)c21.

What is the InChIKey of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(4R)-2-oxo-1,3-oxazolidin-4-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide?

The InChIKey is RQVDMIBXLITTLM-XFHZLPGWSA-N. The full InChI is InChI=1S/C38H31ClF6N8O5S/c1-52-33-23(8-10-26(39)30(33)36(50-52)51-59(2,56)57)22-6-5-20(3-4-21-16-58-37(55)47-21)46-31(22)27(13-17-11-18(40)14-19(41)12-17)48-28(54)15-53-34-29(32(49-53)35(42)43)24-7-9-25(24)38(34,44)45/h5-6,8,10-12,14,21,24-25,27,35H,7,9,13,15-16H2,1-2H3,(H,47,55)(H,48,54)(H,50,51)/t21-,24+,25-,27+/m1/s1.

What are the key properties of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(4R)-2-oxo-1,3-oxazolidin-4-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide?

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(4R)-2-oxo-1,3-oxazolidin-4-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide has a molecular weight of 861.22 g/mol, XLogP of 6.23, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(4R)-2-oxo-1,3-oxazolidin-4-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide is sourced from PubChem (CID 134186218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).