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

C31H25ClF6N8O4S — CID 146367531

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

N-[1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxopyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 146367531) has the molecular formula C31H25ClF6N8O4S and a molecular weight of 755.10 g/mol. Its IUPAC name is N-[1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxopyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-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-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxopyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 146367531
• Molecular Formula: C31H25ClF6N8O4S
• Molecular Weight: 755.10 g/mol
• Exact Mass: 754.13
• IUPAC Name: N-[1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxopyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-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(Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)nccc3=O)c21
• InChI: InChI=1S/C31H25ClF6N8O4S/c1-44-26-20(4-3-18(32)24(26)29(42-44)43-51(2,49)50)46-22(48)5-6-39-30(46)19(9-13-7-14(33)10-15(34)8-13)40-21(47)12-45-27-23(25(41-45)28(35)36)16-11-17(16)31(27,37)38/h3-8,10,16-17,19,28H,9,11-12H2,1-2H3,(H,40,47)(H,42,43)/t16-,17+,19?/m0/s1
• InChIKey: CPAHVVLBINFQLJ-PZEDNMLSSA-N
• XLogP: 4.87
• TPSA: 145.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	755.10
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxopyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-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-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxopyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 146367531) is N-[1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxopyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-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-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxopyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-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-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxopyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-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(Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)nccc3=O)c21.

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

The InChIKey is CPAHVVLBINFQLJ-PZEDNMLSSA-N. The full InChI is InChI=1S/C31H25ClF6N8O4S/c1-44-26-20(4-3-18(32)24(26)29(42-44)43-51(2,49)50)46-22(48)5-6-39-30(46)19(9-13-7-14(33)10-15(34)8-13)40-21(47)12-45-27-23(25(41-45)28(35)36)16-11-17(16)31(27,37)38/h3-8,10,16-17,19,28H,9,11-12H2,1-2H3,(H,40,47)(H,42,43)/t16-,17+,19?/m0/s1.

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

N-[1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxopyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-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 755.10 g/mol, XLogP of 4.87, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxopyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-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 146367531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).