(3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-[(1-methylazetidin-3-yl)amino]but-1-ynyl]-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

C41H39ClF7N9O3S — CID 140707374

About (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-[(1-methylazetidin-3-yl)amino]but-1-ynyl]-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-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-[(1-methylazetidin-3-yl)amino]but-1-ynyl]-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 140707374) has the molecular formula C41H39ClF7N9O3S and a molecular weight of 906.33 g/mol. Its IUPAC name is (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-[(1-methylazetidin-3-yl)amino]but-1-ynyl]-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-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-[(1-methylazetidin-3-yl)amino]but-1-ynyl]-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: 140707374
• Molecular Formula: C41H39ClF7N9O3S
• Molecular Weight: 906.33 g/mol
• Exact Mass: 905.25
• IUPAC Name: (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-[(1-methylazetidin-3-yl)amino]but-1-ynyl]-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: CN1CC(NC(C)(C)C#Cc2ccc(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c([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)n2)C1
• InChI: InChI=1S/C41H39ClF7N9O3S/c1-39(2,52-23-17-56(3)18-23)11-10-22-6-7-24(25-8-9-29(42)31-33(25)57(4)54-38(31)55-62(5,60)61)32(51-22)27(14-19-12-20(43)15-21(44)13-19)34(37(50)59)58-36-30(35(53-58)41(47,48)49)26-16-28(26)40(36,45)46/h6-9,12-13,15,23,26-28,34,52H,14,16-18H2,1-5H3,(H2,50,59)(H,54,55)/t26-,27+,28+,34?/m0/s1
• InChIKey: JOAQXAXSLMXDML-WZLXPCSASA-N
• XLogP: 6.45
• TPSA: 153.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.33
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-[(1-methylazetidin-3-yl)amino]but-1-ynyl]-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-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-[(1-methylazetidin-3-yl)amino]but-1-ynyl]-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 140707374) is (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-[(1-methylazetidin-3-yl)amino]but-1-ynyl]-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-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-[(1-methylazetidin-3-yl)amino]but-1-ynyl]-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-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-[(1-methylazetidin-3-yl)amino]but-1-ynyl]-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 CN1CC(NC(C)(C)C#Cc2ccc(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c([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)n2)C1.

What is the InChIKey of (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-[(1-methylazetidin-3-yl)amino]but-1-ynyl]-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 JOAQXAXSLMXDML-WZLXPCSASA-N. The full InChI is InChI=1S/C41H39ClF7N9O3S/c1-39(2,52-23-17-56(3)18-23)11-10-22-6-7-24(25-8-9-29(42)31-33(25)57(4)54-38(31)55-62(5,60)61)32(51-22)27(14-19-12-20(43)15-21(44)13-19)34(37(50)59)58-36-30(35(53-58)41(47,48)49)26-16-28(26)40(36,45)46/h6-9,12-13,15,23,26-28,34,52H,14,16-18H2,1-5H3,(H2,50,59)(H,54,55)/t26-,27+,28+,34?/m0/s1.

What are the key properties of (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-[(1-methylazetidin-3-yl)amino]but-1-ynyl]-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-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-[(1-methylazetidin-3-yl)amino]but-1-ynyl]-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 906.33 g/mol, XLogP of 6.45, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-[(1-methylazetidin-3-yl)amino]but-1-ynyl]-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 140707374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).