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

C37H33ClF7N7O2 — CID 123219243

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

N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-ethyl-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (PubChem CID 123219243) has the molecular formula C37H33ClF7N7O2 and a molecular weight of 776.16 g/mol. Its IUPAC name is N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-ethyl-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-ethyl-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
• PubChem CID: 123219243
• Molecular Formula: C37H33ClF7N7O2
• Molecular Weight: 776.16 g/mol
• Exact Mass: 775.23
• IUPAC Name: N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-ethyl-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
• SMILES: CCC1Cc2c(C(F)(F)F)nn(CC(=O)NC(Cc3cc(F)cc(F)c3)c3nc(C#CC(C)(C)O)ccc3-c3ccc(Cl)c4c(N)nn(C)c34)c2C1(F)F
• InChI: InChI=1S/C37H33ClF7N7O2/c1-5-19-15-25-32(37(43,44)45)49-52(33(25)36(19,41)42)17-28(53)48-27(14-18-12-20(39)16-21(40)13-18)30-23(7-6-22(47-30)10-11-35(2,3)54)24-8-9-26(38)29-31(24)51(4)50-34(29)46/h6-9,12-13,16,19,27,54H,5,14-15,17H2,1-4H3,(H2,46,50)(H,48,53)
• InChIKey: ITAPPRRCSVHBPW-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 123.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.16
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-ethyl-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

The IUPAC name of N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-ethyl-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (CID 123219243) is N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-ethyl-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide.

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

The canonical SMILES for N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-ethyl-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is CCC1Cc2c(C(F)(F)F)nn(CC(=O)NC(Cc3cc(F)cc(F)c3)c3nc(C#CC(C)(C)O)ccc3-c3ccc(Cl)c4c(N)nn(C)c34)c2C1(F)F.

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

The InChIKey is ITAPPRRCSVHBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33ClF7N7O2/c1-5-19-15-25-32(37(43,44)45)49-52(33(25)36(19,41)42)17-28(53)48-27(14-18-12-20(39)16-21(40)13-18)30-23(7-6-22(47-30)10-11-35(2,3)54)24-8-9-26(38)29-31(24)51(4)50-34(29)46/h6-9,12-13,16,19,27,54H,5,14-15,17H2,1-4H3,(H2,46,50)(H,48,53).

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

N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-ethyl-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide has a molecular weight of 776.16 g/mol, XLogP of 7.26, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-ethyl-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is sourced from PubChem (CID 123219243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).