N-[1-[6-chloro-3-[4-chloro-3-(methanesulfinamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide

C31H24Cl2F7N7O2S — CID 145080568

About N-[1-[6-chloro-3-[4-chloro-3-(methanesulfinamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide

N-[1-[6-chloro-3-[4-chloro-3-(methanesulfinamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (PubChem CID 145080568) has the molecular formula C31H24Cl2F7N7O2S and a molecular weight of 762.54 g/mol. Its IUPAC name is N-[1-[6-chloro-3-[4-chloro-3-(methanesulfinamido)-1-methylindazol-7-yl]-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-[1-[6-chloro-3-[4-chloro-3-(methanesulfinamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
• PubChem CID: 145080568
• Molecular Formula: C31H24Cl2F7N7O2S
• Molecular Weight: 762.54 g/mol
• Exact Mass: 761.10
• IUPAC Name: N-[1-[6-chloro-3-[4-chloro-3-(methanesulfinamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
• SMILES: Cn1nc(NS(C)=O)c2c(Cl)ccc(-c3ccc(Cl)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)CC4)c21
• InChI: InChI=1S/C31H24Cl2F7N7O2S/c1-46-26-18(3-5-20(32)24(26)29(44-46)45-50(2)49)17-4-6-22(33)42-25(17)21(11-14-9-15(34)12-16(35)10-14)41-23(48)13-47-28-19(7-8-30(28,36)37)27(43-47)31(38,39)40/h3-6,9-10,12,21H,7-8,11,13H2,1-2H3,(H,41,48)(H,44,45)
• InChIKey: NJPQZCSZHSJZFW-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 106.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.54
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-chloro-3-[4-chloro-3-(methanesulfinamido)-1-methylindazol-7-yl]-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-[1-[6-chloro-3-[4-chloro-3-(methanesulfinamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (CID 145080568) is N-[1-[6-chloro-3-[4-chloro-3-(methanesulfinamido)-1-methylindazol-7-yl]-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-[1-[6-chloro-3-[4-chloro-3-(methanesulfinamido)-1-methylindazol-7-yl]-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-[1-[6-chloro-3-[4-chloro-3-(methanesulfinamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is Cn1nc(NS(C)=O)c2c(Cl)ccc(-c3ccc(Cl)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)CC4)c21.

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

The InChIKey is NJPQZCSZHSJZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24Cl2F7N7O2S/c1-46-26-18(3-5-20(32)24(26)29(44-46)45-50(2)49)17-4-6-22(33)42-25(17)21(11-14-9-15(34)12-16(35)10-14)41-23(48)13-47-28-19(7-8-30(28,36)37)27(43-47)31(38,39)40/h3-6,9-10,12,21H,7-8,11,13H2,1-2H3,(H,41,48)(H,44,45).

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

N-[1-[6-chloro-3-[4-chloro-3-(methanesulfinamido)-1-methylindazol-7-yl]-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 762.54 g/mol, XLogP of 7.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[6-chloro-3-[4-chloro-3-(methanesulfinamido)-1-methylindazol-7-yl]-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 145080568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).