N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide

C41H36ClF7IN7O5S2 — CID 170195292

About N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide

N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (PubChem CID 170195292) has the molecular formula C41H36ClF7IN7O5S2 and a molecular weight of 1066.26 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
• PubChem CID: 170195292
• Molecular Formula: C41H36ClF7IN7O5S2
• Molecular Weight: 1066.26 g/mol
• Exact Mass: 1065.08
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
• SMILES: Cn1nc(NS(=O)(=O)C2CC2)c2c(Cl)ccc(-c3cc(I)c(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)CC4)c21
• InChI: InChI=1S/C41H36ClF7IN7O5S2/c1-39(2,63(59,60)23-4-5-23)12-11-30-29(50)18-27(25-8-9-28(42)33-35(25)56(3)54-38(33)55-64(61,62)24-6-7-24)34(52-30)31(16-20-14-21(43)17-22(44)15-20)51-32(58)19-57-37-26(10-13-40(37,45)46)36(53-57)41(47,48)49/h8-9,14-15,17-18,23-24,31H,4-7,10,13,16,19H2,1-3H3,(H,51,58)(H,54,55)/t31-/m0/s1
• InChIKey: VEFJPVYDWYDCJC-HKBQPEDESA-N
• XLogP: 8.14
• TPSA: 157.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1066.26
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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-(cyclopropylsulfonylamino)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

The IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (CID 170195292) is N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is Cn1nc(NS(=O)(=O)C2CC2)c2c(Cl)ccc(-c3cc(I)c(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)CC4)c21.

What is the InChIKey of N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

The InChIKey is VEFJPVYDWYDCJC-HKBQPEDESA-N. The full InChI is InChI=1S/C41H36ClF7IN7O5S2/c1-39(2,63(59,60)23-4-5-23)12-11-30-29(50)18-27(25-8-9-28(42)33-35(25)56(3)54-38(33)55-64(61,62)24-6-7-24)34(52-30)31(16-20-14-21(43)17-22(44)15-20)51-32(58)19-57-37-26(10-13-40(37,45)46)36(53-57)41(47,48)49/h8-9,14-15,17-18,23-24,31H,4-7,10,13,16,19H2,1-3H3,(H,51,58)(H,54,55)/t31-/m0/s1.

What are the key properties of N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide has a molecular weight of 1066.26 g/mol, XLogP of 8.14, 12 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-(cyclopropylsulfonylamino)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is sourced from PubChem (CID 170195292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).