(3S)-3-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide

C33H30F6N8O3S — CID 140649216

About (3S)-3-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide

(3S)-3-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide (PubChem CID 140649216) has the molecular formula C33H30F6N8O3S and a molecular weight of 732.71 g/mol. Its IUPAC name is (3S)-3-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide.

Molecular Properties

• Compound Name: (3S)-3-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide
• PubChem CID: 140649216
• Molecular Formula: C33H30F6N8O3S
• Molecular Weight: 732.71 g/mol
• Exact Mass: 732.21
• IUPAC Name: (3S)-3-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide
• SMILES: Cc1nc([C@@H](Cc2cc(F)cc(F)c2)C(C(N)=O)n2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)c(-c2cccc3c(NS(C)(=O)=O)nn(C)c23)cc1N
• InChI: InChI=1S/C33H30F6N8O3S/c1-13-23(40)12-19(17-5-4-6-18-27(17)46(2)44-32(18)45-51(3,49)50)25(42-13)21(9-14-7-15(34)10-16(35)8-14)28(31(41)48)47-29-24(26(43-47)30(36)37)20-11-22(20)33(29,38)39/h4-8,10,12,20-22,28,30H,9,11,40H2,1-3H3,(H2,41,48)(H,44,45)/t20-,21+,22+,28?/m0/s1
• InChIKey: HHCSAALGLUGTKK-PNPOGFOASA-N
• XLogP: 5.57
• TPSA: 163.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.71
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide?

The IUPAC name of (3S)-3-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide (CID 140649216) is (3S)-3-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide.

What is the SMILES notation for (3S)-3-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide?

The canonical SMILES for (3S)-3-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide is Cc1nc([C@@H](Cc2cc(F)cc(F)c2)C(C(N)=O)n2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)c(-c2cccc3c(NS(C)(=O)=O)nn(C)c23)cc1N.

What is the InChIKey of (3S)-3-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide?

The InChIKey is HHCSAALGLUGTKK-PNPOGFOASA-N. The full InChI is InChI=1S/C33H30F6N8O3S/c1-13-23(40)12-19(17-5-4-6-18-27(17)46(2)44-32(18)45-51(3,49)50)25(42-13)21(9-14-7-15(34)10-16(35)8-14)28(31(41)48)47-29-24(26(43-47)30(36)37)20-11-22(20)33(29,38)39/h4-8,10,12,20-22,28,30H,9,11,40H2,1-3H3,(H2,41,48)(H,44,45)/t20-,21+,22+,28?/m0/s1.

What are the key properties of (3S)-3-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide?

(3S)-3-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide has a molecular weight of 732.71 g/mol, XLogP of 5.57, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide is sourced from PubChem (CID 140649216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).