N-[(1S)-1-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide

C35H30F8N8O2 — CID 90385622

About N-[(1S)-1-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide

N-[(1S)-1-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide (PubChem CID 90385622) has the molecular formula C35H30F8N8O2 and a molecular weight of 746.66 g/mol. Its IUPAC name is N-[(1S)-1-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-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-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide
• PubChem CID: 90385622
• Molecular Formula: C35H30F8N8O2
• Molecular Weight: 746.66 g/mol
• Exact Mass: 746.24
• IUPAC Name: N-[(1S)-1-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide
• SMILES: Cn1nc(N)c2cccc(-c3cnc(C#CC(C)(C)O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)c21
• InChI: InChI=1S/C35H30F8N8O2/c1-33(2,53)8-7-24-45-15-22(20-5-4-6-21-29(20)50(3)49-32(21)44)27(47-24)23(13-17-11-18(36)14-19(37)12-17)46-25(52)16-51-30-26(28(48-51)31(38)39)34(40,41)9-10-35(30,42)43/h4-6,11-12,14-15,23,31,53H,9-10,13,16H2,1-3H3,(H2,44,49)(H,46,52)/t23-/m0/s1
• InChIKey: LYMHILCJHOSHDD-QHCPKHFHSA-N
• XLogP: 6.22
• TPSA: 136.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.66
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-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-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide (CID 90385622) is N-[(1S)-1-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-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-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-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-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide is Cn1nc(N)c2cccc(-c3cnc(C#CC(C)(C)O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)c21.

What is the InChIKey of N-[(1S)-1-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?

The InChIKey is LYMHILCJHOSHDD-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H30F8N8O2/c1-33(2,53)8-7-24-45-15-22(20-5-4-6-21-29(20)50(3)49-32(21)44)27(47-24)23(13-17-11-18(36)14-19(37)12-17)46-25(52)16-51-30-26(28(48-51)31(38)39)34(40,41)9-10-35(30,42)43/h4-6,11-12,14-15,23,31,53H,9-10,13,16H2,1-3H3,(H2,44,49)(H,46,52)/t23-/m0/s1.

What are the key properties of N-[(1S)-1-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?

N-[(1S)-1-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide has a molecular weight of 746.66 g/mol, XLogP of 6.22, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide is sourced from PubChem (CID 90385622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).