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

C31H25Cl2F6N7O2S — CID 144693718

About N-[1-[6-chloro-3-[4-chloro-3-(methanesulfinamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-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-[3-(difluoromethyl)-6,6-difluoro-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (PubChem CID 144693718) has the molecular formula C31H25Cl2F6N7O2S and a molecular weight of 744.55 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-[3-(difluoromethyl)-6,6-difluoro-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-[3-(difluoromethyl)-6,6-difluoro-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
• PubChem CID: 144693718
• Molecular Formula: C31H25Cl2F6N7O2S
• Molecular Weight: 744.55 g/mol
• Exact Mass: 743.11
• IUPAC Name: N-[1-[6-chloro-3-[4-chloro-3-(methanesulfinamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-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)c4c3C(F)(F)CC4)c21
• InChI: InChI=1S/C31H25Cl2F6N7O2S/c1-45-27-18(3-5-20(32)24(27)30(43-45)44-49(2)48)17-4-6-22(33)41-25(17)21(11-14-9-15(34)12-16(35)10-14)40-23(47)13-46-28-19(7-8-31(28,38)39)26(42-46)29(36)37/h3-6,9-10,12,21,29H,7-8,11,13H2,1-2H3,(H,40,47)(H,43,44)
• InChIKey: HXZLTHGEQRWLKT-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 106.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.55
LogP ≤ 5	7.20
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-[3-(difluoromethyl)-6,6-difluoro-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-[3-(difluoromethyl)-6,6-difluoro-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (CID 144693718) is N-[1-[6-chloro-3-[4-chloro-3-(methanesulfinamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-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-[3-(difluoromethyl)-6,6-difluoro-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-[3-(difluoromethyl)-6,6-difluoro-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)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-[3-(difluoromethyl)-6,6-difluoro-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

The InChIKey is HXZLTHGEQRWLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl2F6N7O2S/c1-45-27-18(3-5-20(32)24(27)30(43-45)44-49(2)48)17-4-6-22(33)41-25(17)21(11-14-9-15(34)12-16(35)10-14)40-23(47)13-46-28-19(7-8-31(28,38)39)26(42-46)29(36)37/h3-6,9-10,12,21,29H,7-8,11,13H2,1-2H3,(H,40,47)(H,43,44).

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-[3-(difluoromethyl)-6,6-difluoro-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-[3-(difluoromethyl)-6,6-difluoro-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide has a molecular weight of 744.55 g/mol, XLogP of 7.20, 10 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-[3-(difluoromethyl)-6,6-difluoro-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is sourced from PubChem (CID 144693718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).