N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-5H-1,5-naphthyridin-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

C35H27ClF6N8O4S — CID 162530236

About N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-5H-1,5-naphthyridin-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-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-5H-1,5-naphthyridin-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 162530236) has the molecular formula C35H27ClF6N8O4S and a molecular weight of 805.16 g/mol. Its IUPAC name is N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-5H-1,5-naphthyridin-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-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-5H-1,5-naphthyridin-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: 162530236
• Molecular Formula: C35H27ClF6N8O4S
• Molecular Weight: 805.16 g/mol
• Exact Mass: 804.15
• IUPAC Name: N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-5H-1,5-naphthyridin-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(-c3cc4[nH]c(=O)ccc4nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
• InChI: InChI=1S/C35H27ClF6N8O4S/c1-49-31-17(3-4-21(36)28(31)34(47-49)48-55(2,53)54)18-12-23-22(5-6-25(51)43-23)45-29(18)24(9-14-7-15(37)10-16(38)8-14)44-26(52)13-50-32-27(30(46-50)33(39)40)19-11-20(19)35(32,41)42/h3-8,10,12,19-20,24,33H,9,11,13H2,1-2H3,(H,43,51)(H,44,52)(H,47,48)/t19-,20+,24?/m0/s1
• InChIKey: HNQDWNUZGZJMJM-ZPVKFHTISA-N
• XLogP: 6.22
• TPSA: 156.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.16
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-5H-1,5-naphthyridin-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-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-5H-1,5-naphthyridin-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 162530236) is N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-5H-1,5-naphthyridin-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-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-5H-1,5-naphthyridin-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-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-5H-1,5-naphthyridin-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(-c3cc4[nH]c(=O)ccc4nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21.

What is the InChIKey of N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-5H-1,5-naphthyridin-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 HNQDWNUZGZJMJM-ZPVKFHTISA-N. The full InChI is InChI=1S/C35H27ClF6N8O4S/c1-49-31-17(3-4-21(36)28(31)34(47-49)48-55(2,53)54)18-12-23-22(5-6-25(51)43-23)45-29(18)24(9-14-7-15(37)10-16(38)8-14)44-26(52)13-50-32-27(30(46-50)33(39)40)19-11-20(19)35(32,41)42/h3-8,10,12,19-20,24,33H,9,11,13H2,1-2H3,(H,43,51)(H,44,52)(H,47,48)/t19-,20+,24?/m0/s1.

What are the key properties of N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-5H-1,5-naphthyridin-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-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-5H-1,5-naphthyridin-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 805.16 g/mol, XLogP of 6.22, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-5H-1,5-naphthyridin-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 162530236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).