N-[(1S)-1-[3-(4-chloro-3-isothiocyanato-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C40H31ClF7N7O3S2 — CID 146247822

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

N-[(1S)-1-[3-(4-chloro-3-isothiocyanato-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 146247822) has the molecular formula C40H31ClF7N7O3S2 and a molecular weight of 890.31 g/mol. Its IUPAC name is N-[(1S)-1-[3-(4-chloro-3-isothiocyanato-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-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-isothiocyanato-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 146247822
• Molecular Formula: C40H31ClF7N7O3S2
• Molecular Weight: 890.31 g/mol
• Exact Mass: 889.15
• IUPAC Name: N-[(1S)-1-[3-(4-chloro-3-isothiocyanato-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: Cn1nc(N=C=S)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)C3C[C@H]43)c21
• InChI: InChI=1S/C40H31ClF7N7O3S2/c1-38(2,60(57,58)23-5-6-23)11-10-22-4-7-24(25-8-9-28(41)32-34(25)54(3)53-37(32)49-18-59)33(50-22)29(14-19-12-20(42)15-21(43)13-19)51-30(56)17-55-36-31(35(52-55)40(46,47)48)26-16-27(26)39(36,44)45/h4,7-9,12-13,15,23,26-27,29H,5-6,14,16-17H2,1-3H3,(H,51,56)/t26-,27?,29-/m0/s1
• InChIKey: GFTNRZWHZRMQNZ-QGWOSTIUSA-N
• XLogP: 8.53
• TPSA: 124.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.31
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(4-chloro-3-isothiocyanato-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-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-isothiocyanato-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 146247822) is N-[(1S)-1-[3-(4-chloro-3-isothiocyanato-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-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-isothiocyanato-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-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-isothiocyanato-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is Cn1nc(N=C=S)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)C3C[C@H]43)c21.

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

The InChIKey is GFTNRZWHZRMQNZ-QGWOSTIUSA-N. The full InChI is InChI=1S/C40H31ClF7N7O3S2/c1-38(2,60(57,58)23-5-6-23)11-10-22-4-7-24(25-8-9-28(41)32-34(25)54(3)53-37(32)49-18-59)33(50-22)29(14-19-12-20(42)15-21(43)13-19)51-30(56)17-55-36-31(35(52-55)40(46,47)48)26-16-27(26)39(36,44)45/h4,7-9,12-13,15,23,26-27,29H,5-6,14,16-17H2,1-3H3,(H,51,56)/t26-,27?,29-/m0/s1.

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

N-[(1S)-1-[3-(4-chloro-3-isothiocyanato-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 890.31 g/mol, XLogP of 8.53, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-(4-chloro-3-isothiocyanato-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 146247822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).