N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3,4-dihydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,3R,4R)-9-(difluoromethyl)-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C38H34ClF6N7O5S — CID 155478728

About N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3,4-dihydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,3R,4R)-9-(difluoromethyl)-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3,4-dihydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,3R,4R)-9-(difluoromethyl)-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 155478728) has the molecular formula C38H34ClF6N7O5S and a molecular weight of 850.24 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3,4-dihydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,3R,4R)-9-(difluoromethyl)-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3,4-dihydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,3R,4R)-9-(difluoromethyl)-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 155478728
• Molecular Formula: C38H34ClF6N7O5S
• Molecular Weight: 850.24 g/mol
• Exact Mass: 849.19
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3,4-dihydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,3R,4R)-9-(difluoromethyl)-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: C[C@@H]1[C@@H]2c3c(C(F)F)nn(CC(=O)N[C@@H](Cc4cc(F)cc(F)c4)c4nc(C#CC(C)(O)CO)ccc4-c4ccc(Cl)c5c(NS(C)(=O)=O)nn(C)c45)c3C(F)(F)[C@H]12
• InChI: InChI=1S/C38H34ClF6N7O5S/c1-17-27-29-32(35(42)43)48-52(34(29)38(44,45)30(17)27)15-26(54)47-25(13-18-11-19(40)14-20(41)12-18)31-22(6-5-21(46-31)9-10-37(2,55)16-53)23-7-8-24(39)28-33(23)51(3)49-36(28)50-58(4,56)57/h5-8,11-12,14,17,25,27,30,35,53,55H,13,15-16H2,1-4H3,(H,47,54)(H,49,50)/t17-,25+,27-,30-,37?/m1/s1
• InChIKey: LFOALZONKVBKMP-CASSAVAPSA-N
• XLogP: 5.72
• TPSA: 164.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.24
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	4
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-(3,4-dihydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,3R,4R)-9-(difluoromethyl)-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3,4-dihydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,3R,4R)-9-(difluoromethyl)-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 155478728) is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3,4-dihydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,3R,4R)-9-(difluoromethyl)-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3,4-dihydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,3R,4R)-9-(difluoromethyl)-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3,4-dihydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,3R,4R)-9-(difluoromethyl)-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is C[C@@H]1[C@@H]2c3c(C(F)F)nn(CC(=O)N[C@@H](Cc4cc(F)cc(F)c4)c4nc(C#CC(C)(O)CO)ccc4-c4ccc(Cl)c5c(NS(C)(=O)=O)nn(C)c45)c3C(F)(F)[C@H]12.

What is the InChIKey of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3,4-dihydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,3R,4R)-9-(difluoromethyl)-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The InChIKey is LFOALZONKVBKMP-CASSAVAPSA-N. The full InChI is InChI=1S/C38H34ClF6N7O5S/c1-17-27-29-32(35(42)43)48-52(34(29)38(44,45)30(17)27)15-26(54)47-25(13-18-11-19(40)14-20(41)12-18)31-22(6-5-21(46-31)9-10-37(2,55)16-53)23-7-8-24(39)28-33(23)51(3)49-36(28)50-58(4,56)57/h5-8,11-12,14,17,25,27,30,35,53,55H,13,15-16H2,1-4H3,(H,47,54)(H,49,50)/t17-,25+,27-,30-,37?/m1/s1.

What are the key properties of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3,4-dihydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,3R,4R)-9-(difluoromethyl)-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3,4-dihydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,3R,4R)-9-(difluoromethyl)-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 850.24 g/mol, XLogP of 5.72, 11 rotatable bonds, 4 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-(3,4-dihydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,3R,4R)-9-(difluoromethyl)-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 155478728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).