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

C34H29F7N8O4S — CID 123693425

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

N-[1-[5-acetamido-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 123693425) has the molecular formula C34H29F7N8O4S and a molecular weight of 778.71 g/mol. Its IUPAC name is N-[1-[5-acetamido-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[5-acetamido-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 123693425
• Molecular Formula: C34H29F7N8O4S
• Molecular Weight: 778.71 g/mol
• Exact Mass: 778.19
• IUPAC Name: N-[1-[5-acetamido-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: CC(=O)Nc1cnc(C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)C2CC32)c(-c2cccc3c(NS(C)(=O)=O)nn(C)c23)c1
• InChI: InChI=1S/C34H29F7N8O4S/c1-15(50)43-19-11-22(20-5-4-6-21-29(20)48(2)46-32(21)47-54(3,52)53)28(42-13-19)25(9-16-7-17(35)10-18(36)8-16)44-26(51)14-49-31-27(30(45-49)34(39,40)41)23-12-24(23)33(31,37)38/h4-8,10-11,13,23-25H,9,12,14H2,1-3H3,(H,43,50)(H,44,51)(H,46,47)
• InChIKey: KVRADDBDCUXHAZ-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 152.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.71
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[1-[5-acetamido-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 123693425) is N-[1-[5-acetamido-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

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

The canonical SMILES for N-[1-[5-acetamido-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is CC(=O)Nc1cnc(C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)C2CC32)c(-c2cccc3c(NS(C)(=O)=O)nn(C)c23)c1.

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

The InChIKey is KVRADDBDCUXHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F7N8O4S/c1-15(50)43-19-11-22(20-5-4-6-21-29(20)48(2)46-32(21)47-54(3,52)53)28(42-13-19)25(9-16-7-17(35)10-18(36)8-16)44-26(51)14-49-31-27(30(45-49)34(39,40)41)23-12-24(23)33(31,37)38/h4-8,10-11,13,23-25H,9,12,14H2,1-3H3,(H,43,50)(H,44,51)(H,46,47).

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

N-[1-[5-acetamido-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 778.71 g/mol, XLogP of 5.77, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-acetamido-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 123693425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).