2-[(3R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-[3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-2-pyridinyl]ethyl]acetamide

C40H35F10N7O3S2 — CID 174294543

About 2-[(3R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-[3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-2-pyridinyl]ethyl]acetamide

2-[(3R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-[3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-2-pyridinyl]ethyl]acetamide (PubChem CID 174294543) has the molecular formula C40H35F10N7O3S2 and a molecular weight of 915.88 g/mol. Its IUPAC name is 2-[(3R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-[3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-2-pyridinyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-[3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-2-pyridinyl]ethyl]acetamide
• PubChem CID: 174294543
• Molecular Formula: C40H35F10N7O3S2
• Molecular Weight: 915.88 g/mol
• Exact Mass: 915.21
• IUPAC Name: 2-[(3R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-[3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-2-pyridinyl]ethyl]acetamide
• SMILES: CSNc1nn(CC(F)(F)F)c2c(-c3ccc(C#CC(C)(C)S(C)(=O)=O)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)C3C4[C@H]3C)cccc12
• InChI: InChI=1S/C40H35F10N7O3S2/c1-19-29-30-34(40(48,49)50)53-56(35(30)39(46,47)31(19)29)17-28(58)52-27(15-20-13-21(41)16-22(42)14-20)32-24(10-9-23(51-32)11-12-37(2,3)62(5,59)60)25-7-6-8-26-33(25)57(18-38(43,44)45)54-36(26)55-61-4/h6-10,13-14,16,19,27,29,31H,15,17-18H2,1-5H3,(H,52,58)(H,54,55)/t19-,27?,29?,31?/m1/s1
• InChIKey: KNRJERKPSCEGEL-PEQADERVSA-N
• XLogP: 8.57
• TPSA: 123.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.88
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-[3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-2-pyridinyl]ethyl]acetamide?

The IUPAC name of 2-[(3R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-[3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-2-pyridinyl]ethyl]acetamide (CID 174294543) is 2-[(3R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-[3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-2-pyridinyl]ethyl]acetamide.

What is the SMILES notation for 2-[(3R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-[3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-2-pyridinyl]ethyl]acetamide?

The canonical SMILES for 2-[(3R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-[3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-2-pyridinyl]ethyl]acetamide is CSNc1nn(CC(F)(F)F)c2c(-c3ccc(C#CC(C)(C)S(C)(=O)=O)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)C3C4[C@H]3C)cccc12.

What is the InChIKey of 2-[(3R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-[3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-2-pyridinyl]ethyl]acetamide?

The InChIKey is KNRJERKPSCEGEL-PEQADERVSA-N. The full InChI is InChI=1S/C40H35F10N7O3S2/c1-19-29-30-34(40(48,49)50)53-56(35(30)39(46,47)31(19)29)17-28(58)52-27(15-20-13-21(41)16-22(42)14-20)32-24(10-9-23(51-32)11-12-37(2,3)62(5,59)60)25-7-6-8-26-33(25)57(18-38(43,44)45)54-36(26)55-61-4/h6-10,13-14,16,19,27,29,31H,15,17-18H2,1-5H3,(H,52,58)(H,54,55)/t19-,27?,29?,31?/m1/s1.

What are the key properties of 2-[(3R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-[3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-2-pyridinyl]ethyl]acetamide?

2-[(3R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-[3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-2-pyridinyl]ethyl]acetamide has a molecular weight of 915.88 g/mol, XLogP of 8.57, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-[3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 174294543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).