(3S)-3-[5-amino-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

C32H27F7N8O3S — CID 140649212

About (3S)-3-[5-amino-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-amino-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 140649212) has the molecular formula C32H27F7N8O3S and a molecular weight of 736.67 g/mol. Its IUPAC name is (3S)-3-[5-amino-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-amino-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: 140649212
• Molecular Formula: C32H27F7N8O3S
• Molecular Weight: 736.67 g/mol
• Exact Mass: 736.18
• IUPAC Name: (3S)-3-[5-amino-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: Cn1nc(NS(C)(=O)=O)c2cccc(-c3cc(N)cnc3[C@@H](Cc3cc(F)cc(F)c3)C(C(N)=O)n3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
• InChI: InChI=1S/C32H27F7N8O3S/c1-46-25-17(4-3-5-18(25)30(44-46)45-51(2,49)50)19-10-16(40)12-42-24(19)21(8-13-6-14(33)9-15(34)7-13)26(29(41)48)47-28-23(27(43-47)32(37,38)39)20-11-22(20)31(28,35)36/h3-7,9-10,12,20-22,26H,8,11,40H2,1-2H3,(H2,41,48)(H,44,45)/t20-,21+,22+,26?/m0/s1
• InChIKey: CUQQEZWKAAGARY-FPEVGPDVSA-N
• XLogP: 5.34
• TPSA: 163.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.67
LogP ≤ 5	5.34
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]-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-amino-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 140649212) is (3S)-3-[5-amino-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-amino-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-amino-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 Cn1nc(NS(C)(=O)=O)c2cccc(-c3cc(N)cnc3[C@@H](Cc3cc(F)cc(F)c3)C(C(N)=O)n3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21.

What is the InChIKey of (3S)-3-[5-amino-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 CUQQEZWKAAGARY-FPEVGPDVSA-N. The full InChI is InChI=1S/C32H27F7N8O3S/c1-46-25-17(4-3-5-18(25)30(44-46)45-51(2,49)50)19-10-16(40)12-42-24(19)21(8-13-6-14(33)9-15(34)7-13)26(29(41)48)47-28-23(27(43-47)32(37,38)39)20-11-22(20)31(28,35)36/h3-7,9-10,12,20-22,26H,8,11,40H2,1-2H3,(H2,41,48)(H,44,45)/t20-,21+,22+,26?/m0/s1.

What are the key properties of (3S)-3-[5-amino-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-amino-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 736.67 g/mol, XLogP of 5.34, 9 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]-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 140649212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).