N-[1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfinamido)indazol-7-yl]-4-oxo-7-pyrimidin-2-ylquinazolin-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

C40H29ClF8N10O3S — CID 146178863

About N-[1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfinamido)indazol-7-yl]-4-oxo-7-pyrimidin-2-ylquinazolin-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-[1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfinamido)indazol-7-yl]-4-oxo-7-pyrimidin-2-ylquinazolin-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 146178863) has the molecular formula C40H29ClF8N10O3S and a molecular weight of 917.24 g/mol. Its IUPAC name is N-[1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfinamido)indazol-7-yl]-4-oxo-7-pyrimidin-2-ylquinazolin-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-[1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfinamido)indazol-7-yl]-4-oxo-7-pyrimidin-2-ylquinazolin-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: 146178863
• Molecular Formula: C40H29ClF8N10O3S
• Molecular Weight: 917.24 g/mol
• Exact Mass: 916.17
• IUPAC Name: N-[1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfinamido)indazol-7-yl]-4-oxo-7-pyrimidin-2-ylquinazolin-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: CS(=O)Nc1nn(CC(F)F)c2c(-n3c(C(Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)C4CC54)nc4cc(-c5ncccn5)ccc4c3=O)ccc(Cl)c12
• InChI: InChI=1S/C40H29ClF8N10O3S/c1-63(62)56-37-31-24(41)5-6-27(33(31)57(55-37)15-28(44)45)59-38(53-25-12-18(3-4-21(25)39(59)61)36-50-7-2-8-51-36)26(11-17-9-19(42)13-20(43)10-17)52-29(60)16-58-34-30(32(54-58)35(46)47)22-14-23(22)40(34,48)49/h2-10,12-13,22-23,26,28,35H,11,14-16H2,1H3,(H,52,60)(H,55,56)
• InChIKey: MEGGLGPDQLULJA-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 154.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.24
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfinamido)indazol-7-yl]-4-oxo-7-pyrimidin-2-ylquinazolin-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-[1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfinamido)indazol-7-yl]-4-oxo-7-pyrimidin-2-ylquinazolin-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 146178863) is N-[1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfinamido)indazol-7-yl]-4-oxo-7-pyrimidin-2-ylquinazolin-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-[1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfinamido)indazol-7-yl]-4-oxo-7-pyrimidin-2-ylquinazolin-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-[1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfinamido)indazol-7-yl]-4-oxo-7-pyrimidin-2-ylquinazolin-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 CS(=O)Nc1nn(CC(F)F)c2c(-n3c(C(Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)C4CC54)nc4cc(-c5ncccn5)ccc4c3=O)ccc(Cl)c12.

What is the InChIKey of N-[1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfinamido)indazol-7-yl]-4-oxo-7-pyrimidin-2-ylquinazolin-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 MEGGLGPDQLULJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29ClF8N10O3S/c1-63(62)56-37-31-24(41)5-6-27(33(31)57(55-37)15-28(44)45)59-38(53-25-12-18(3-4-21(25)39(59)61)36-50-7-2-8-51-36)26(11-17-9-19(42)13-20(43)10-17)52-29(60)16-58-34-30(32(54-58)35(46)47)22-14-23(22)40(34,48)49/h2-10,12-13,22-23,26,28,35H,11,14-16H2,1H3,(H,52,60)(H,55,56).

What are the key properties of N-[1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfinamido)indazol-7-yl]-4-oxo-7-pyrimidin-2-ylquinazolin-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-[1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfinamido)indazol-7-yl]-4-oxo-7-pyrimidin-2-ylquinazolin-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 917.24 g/mol, XLogP of 7.54, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfinamido)indazol-7-yl]-4-oxo-7-pyrimidin-2-ylquinazolin-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 146178863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).