N-[(1S)-1-[3-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide

C44H39ClF11N7O5S2 — CID 139429954

About N-[(1S)-1-[3-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide

N-[(1S)-1-[3-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide (PubChem CID 139429954) has the molecular formula C44H39ClF11N7O5S2 and a molecular weight of 1054.40 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide
• PubChem CID: 139429954
• Molecular Formula: C44H39ClF11N7O5S2
• Molecular Weight: 1054.40 g/mol
• Exact Mass: 1053.20
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide
• SMILES: CC1(S(=O)(=O)Nc2nn(CC(F)(F)F)c3c(-c4ccc(C#CC(C)(C)S(=O)(=O)C5CC5)nc4[C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)CCC5(F)F)ccc(Cl)c23)CC1
• InChI: InChI=1S/C44H39ClF11N7O5S2/c1-40(2,69(65,66)26-5-6-26)11-10-25-4-7-27(28-8-9-29(45)32-36(28)63(21-44(54,55)56)60-39(32)61-70(67,68)41(3)12-13-41)34(57-25)30(18-22-16-23(46)19-24(47)17-22)58-31(64)20-62-37-33(35(59-62)38(48)49)42(50,51)14-15-43(37,52)53/h4,7-9,16-17,19,26,30,38H,5-6,12-15,18,20-21H2,1-3H3,(H,58,64)(H,60,61)/t30-/m0/s1
• InChIKey: MWHSQBQUEBLRBR-PMERELPUSA-N
• XLogP: 9.81
• TPSA: 157.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1054.40
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	2
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-[(1-methylcyclopropyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?

The IUPAC name of N-[(1S)-1-[3-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide (CID 139429954) is N-[(1S)-1-[3-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-[3-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[3-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide is CC1(S(=O)(=O)Nc2nn(CC(F)(F)F)c3c(-c4ccc(C#CC(C)(C)S(=O)(=O)C5CC5)nc4[C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)CCC5(F)F)ccc(Cl)c23)CC1.

What is the InChIKey of N-[(1S)-1-[3-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?

The InChIKey is MWHSQBQUEBLRBR-PMERELPUSA-N. The full InChI is InChI=1S/C44H39ClF11N7O5S2/c1-40(2,69(65,66)26-5-6-26)11-10-25-4-7-27(28-8-9-29(45)32-36(28)63(21-44(54,55)56)60-39(32)61-70(67,68)41(3)12-13-41)34(57-25)30(18-22-16-23(46)19-24(47)17-22)58-31(64)20-62-37-33(35(59-62)38(48)49)42(50,51)14-15-43(37,52)53/h4,7-9,16-17,19,26,30,38H,5-6,12-15,18,20-21H2,1-3H3,(H,58,64)(H,60,61)/t30-/m0/s1.

What are the key properties of N-[(1S)-1-[3-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?

N-[(1S)-1-[3-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide has a molecular weight of 1054.40 g/mol, XLogP of 9.81, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide is sourced from PubChem (CID 139429954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).