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

C34H29F7N8O4S — CID 140649188

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

(3S)-3-[5-acetamido-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide (PubChem CID 140649188) has the molecular formula C34H29F7N8O4S and a molecular weight of 778.71 g/mol. Its IUPAC name is (3S)-3-[5-acetamido-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide.

Molecular Properties

• Compound Name: (3S)-3-[5-acetamido-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide
• PubChem CID: 140649188
• Molecular Formula: C34H29F7N8O4S
• Molecular Weight: 778.71 g/mol
• Exact Mass: 778.19
• IUPAC Name: (3S)-3-[5-acetamido-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide
• SMILES: CC(=O)Nc1cnc([C@@H](Cc2cc(F)cc(F)c2)C(C(N)=O)n2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)c(-c2cccc3c(NS(C)(=O)=O)nn(C)c23)c1
• InChI: InChI=1S/C34H29F7N8O4S/c1-14(50)44-18-11-21(19-5-4-6-20-27(19)48(2)46-32(20)47-54(3,52)53)26(43-13-18)23(9-15-7-16(35)10-17(36)8-15)28(31(42)51)49-30-25(29(45-49)34(39,40)41)22-12-24(22)33(30,37)38/h4-8,10-11,13,22-24,28H,9,12H2,1-3H3,(H2,42,51)(H,44,50)(H,46,47)/t22-,23+,24+,28?/m0/s1
• InChIKey: NGJAEUYSZATSFS-JNXWTNLVSA-N
• XLogP: 5.72
• TPSA: 166.89 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	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[5-acetamido-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide (CID 140649188) is (3S)-3-[5-acetamido-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide.

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

The canonical SMILES for (3S)-3-[5-acetamido-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide is CC(=O)Nc1cnc([C@@H](Cc2cc(F)cc(F)c2)C(C(N)=O)n2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)c(-c2cccc3c(NS(C)(=O)=O)nn(C)c23)c1.

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

The InChIKey is NGJAEUYSZATSFS-JNXWTNLVSA-N. The full InChI is InChI=1S/C34H29F7N8O4S/c1-14(50)44-18-11-21(19-5-4-6-20-27(19)48(2)46-32(20)47-54(3,52)53)26(43-13-18)23(9-15-7-16(35)10-17(36)8-15)28(31(42)51)49-30-25(29(45-49)34(39,40)41)22-12-24(22)33(30,37)38/h4-8,10-11,13,22-24,28H,9,12H2,1-3H3,(H2,42,51)(H,44,50)(H,46,47)/t22-,23+,24+,28?/m0/s1.

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

(3S)-3-[5-acetamido-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide has a molecular weight of 778.71 g/mol, XLogP of 5.72, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-acetamido-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide is sourced from PubChem (CID 140649188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).