(3S)-3-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-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

C33H29F7N8O3S — CID 140649206

About (3S)-3-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-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]-6-methyl-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 140649206) has the molecular formula C33H29F7N8O3S and a molecular weight of 750.70 g/mol. Its IUPAC name is (3S)-3-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-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]-6-methyl-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: 140649206
• Molecular Formula: C33H29F7N8O3S
• Molecular Weight: 750.70 g/mol
• Exact Mass: 750.20
• IUPAC Name: (3S)-3-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-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: Cc1nc([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)cc1N
• InChI: InChI=1S/C33H29F7N8O3S/c1-13-23(41)12-19(17-5-4-6-18-26(17)47(2)45-31(18)46-52(3,50)51)25(43-13)21(9-14-7-15(34)10-16(35)8-14)27(30(42)49)48-29-24(28(44-48)33(38,39)40)20-11-22(20)32(29,36)37/h4-8,10,12,20-22,27H,9,11,41H2,1-3H3,(H2,42,49)(H,45,46)/t20-,21+,22+,27?/m0/s1
• InChIKey: NXILBACPKCYLHN-SYESTCKBSA-N
• XLogP: 5.65
• TPSA: 163.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.70
LogP ≤ 5	5.65
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]-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]-6-methyl-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 140649206) is (3S)-3-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-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]-6-methyl-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]-6-methyl-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 Cc1nc([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)cc1N.

What is the InChIKey of (3S)-3-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-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 NXILBACPKCYLHN-SYESTCKBSA-N. The full InChI is InChI=1S/C33H29F7N8O3S/c1-13-23(41)12-19(17-5-4-6-18-26(17)47(2)45-31(18)46-52(3,50)51)25(43-13)21(9-14-7-15(34)10-16(35)8-14)27(30(42)49)48-29-24(28(44-48)33(38,39)40)20-11-22(20)32(29,36)37/h4-8,10,12,20-22,27H,9,11,41H2,1-3H3,(H2,42,49)(H,45,46)/t20-,21+,22+,27?/m0/s1.

What are the key properties of (3S)-3-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-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]-6-methyl-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 750.70 g/mol, XLogP of 5.65, 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]-6-methyl-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 140649206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).