N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(5,6-difluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C40H28ClF8N9O4S — CID 146178696

About N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(5,6-difluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(5,6-difluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 146178696) has the molecular formula C40H28ClF8N9O4S and a molecular weight of 918.23 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(5,6-difluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(5,6-difluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 146178696
• Molecular Formula: C40H28ClF8N9O4S
• Molecular Weight: 918.23 g/mol
• Exact Mass: 917.15
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(5,6-difluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)C4CC54)nc4cc(-c5cnc(F)c(F)c5)ccc4c3=O)c21
• InChI: InChI=1S/C40H28ClF8N9O4S/c1-56-33-28(6-5-24(41)31(33)37(54-56)55-63(2,61)62)58-38(52-26-11-17(3-4-21(26)39(58)60)18-10-25(44)36(47)50-14-18)27(9-16-7-19(42)12-20(43)8-16)51-29(59)15-57-34-30(32(53-57)35(45)46)22-13-23(22)40(34,48)49/h3-8,10-12,14,22-23,27,35H,9,13,15H2,1-2H3,(H,51,59)(H,54,55)/t22?,23?,27-/m0/s1
• InChIKey: NQAUMFCBBFLRIX-GMKWRKAISA-N
• XLogP: 7.36
• TPSA: 158.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.23
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(5,6-difluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(5,6-difluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 146178696) is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(5,6-difluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(5,6-difluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(5,6-difluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)C4CC54)nc4cc(-c5cnc(F)c(F)c5)ccc4c3=O)c21.

What is the InChIKey of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(5,6-difluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The InChIKey is NQAUMFCBBFLRIX-GMKWRKAISA-N. The full InChI is InChI=1S/C40H28ClF8N9O4S/c1-56-33-28(6-5-24(41)31(33)37(54-56)55-63(2,61)62)58-38(52-26-11-17(3-4-21(26)39(58)60)18-10-25(44)36(47)50-14-18)27(9-16-7-19(42)12-20(43)8-16)51-29(59)15-57-34-30(32(53-57)35(45)46)22-13-23(22)40(34,48)49/h3-8,10-12,14,22-23,27,35H,9,13,15H2,1-2H3,(H,51,59)(H,54,55)/t22?,23?,27-/m0/s1.

What are the key properties of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(5,6-difluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(5,6-difluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 918.23 g/mol, XLogP of 7.36, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(5,6-difluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 146178696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).