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

C33H26Cl2F7N7O3S — CID 163703887

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

N-[(2R)-2-[6-chloro-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-3-(3,5-difluorophenyl)propyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 163703887) has the molecular formula C33H26Cl2F7N7O3S and a molecular weight of 804.58 g/mol. Its IUPAC name is N-[(2R)-2-[6-chloro-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-3-(3,5-difluorophenyl)propyl]-2-[(2S,4R)-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-[(2R)-2-[6-chloro-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-3-(3,5-difluorophenyl)propyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 163703887
• Molecular Formula: C33H26Cl2F7N7O3S
• Molecular Weight: 804.58 g/mol
• Exact Mass: 803.11
• IUPAC Name: N-[(2R)-2-[6-chloro-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-3-(3,5-difluorophenyl)propyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-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(-c3ccc(Cl)nc3[C@@H](CNC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21
• InChI: InChI=1S/C33H26Cl2F7N7O3S/c1-48-28-19(3-5-22(34)26(28)31(46-48)47-53(2,51)52)18-4-6-23(35)44-27(18)15(7-14-8-16(36)10-17(37)9-14)12-43-24(50)13-49-30-25(29(45-49)33(40,41)42)20-11-21(20)32(30,38)39/h3-6,8-10,15,20-21H,7,11-13H2,1-2H3,(H,43,50)(H,46,47)/t15-,20+,21-/m1/s1
• InChIKey: KDJHCVQCQNZPMA-GQWLDOHISA-N
• XLogP: 7.16
• TPSA: 123.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.58
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[6-chloro-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-3-(3,5-difluorophenyl)propyl]-2-[(2S,4R)-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-[(2R)-2-[6-chloro-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-3-(3,5-difluorophenyl)propyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 163703887) is N-[(2R)-2-[6-chloro-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-3-(3,5-difluorophenyl)propyl]-2-[(2S,4R)-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-[(2R)-2-[6-chloro-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-3-(3,5-difluorophenyl)propyl]-2-[(2S,4R)-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-[(2R)-2-[6-chloro-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-3-(3,5-difluorophenyl)propyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-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(-c3ccc(Cl)nc3[C@@H](CNC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.

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

The InChIKey is KDJHCVQCQNZPMA-GQWLDOHISA-N. The full InChI is InChI=1S/C33H26Cl2F7N7O3S/c1-48-28-19(3-5-22(34)26(28)31(46-48)47-53(2,51)52)18-4-6-23(35)44-27(18)15(7-14-8-16(36)10-17(37)9-14)12-43-24(50)13-49-30-25(29(45-49)33(40,41)42)20-11-21(20)32(30,38)39/h3-6,8-10,15,20-21H,7,11-13H2,1-2H3,(H,43,50)(H,46,47)/t15-,20+,21-/m1/s1.

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

N-[(2R)-2-[6-chloro-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-3-(3,5-difluorophenyl)propyl]-2-[(2S,4R)-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 804.58 g/mol, XLogP of 7.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-[6-chloro-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-3-(3,5-difluorophenyl)propyl]-2-[(2S,4R)-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 163703887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).