(4R)-4-[5-amino-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one

C40H32ClF9N6O4S — CID 157261208

About (4R)-4-[5-amino-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one

(4R)-4-[5-amino-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one (PubChem CID 157261208) has the molecular formula C40H32ClF9N6O4S and a molecular weight of 899.24 g/mol. Its IUPAC name is (4R)-4-[5-amino-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[5-amino-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one
• PubChem CID: 157261208
• Molecular Formula: C40H32ClF9N6O4S
• Molecular Weight: 899.24 g/mol
• Exact Mass: 898.18
• IUPAC Name: (4R)-4-[5-amino-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one
• SMILES: Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3cc(N)c(C#CC4(O)CC(F)(F)C4)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21
• InChI: InChI=1S/C40H32ClF9N6O4S/c1-55-34-23(3-4-27(41)32(34)30(53-55)15-61(2,59)60)24-13-28(51)29(5-6-37(58)16-38(44,45)17-37)52-33(24)19(7-18-8-20(42)11-21(43)9-18)10-22(57)14-56-36-31(35(54-56)40(48,49)50)25-12-26(25)39(36,46)47/h3-4,8-9,11,13,19,25-26,58H,7,10,12,14-17,51H2,1-2H3/t19-,25+,26-/m1/s1
• InChIKey: AXMAVNXWHBLVBY-JSRBVGTNSA-N
• XLogP: 7.62
• TPSA: 145.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.24
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	2
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 (4R)-4-[5-amino-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one?

The IUPAC name of (4R)-4-[5-amino-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one (CID 157261208) is (4R)-4-[5-amino-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one.

What is the SMILES notation for (4R)-4-[5-amino-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one?

The canonical SMILES for (4R)-4-[5-amino-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one is Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3cc(N)c(C#CC4(O)CC(F)(F)C4)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.

What is the InChIKey of (4R)-4-[5-amino-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one?

The InChIKey is AXMAVNXWHBLVBY-JSRBVGTNSA-N. The full InChI is InChI=1S/C40H32ClF9N6O4S/c1-55-34-23(3-4-27(41)32(34)30(53-55)15-61(2,59)60)24-13-28(51)29(5-6-37(58)16-38(44,45)17-37)52-33(24)19(7-18-8-20(42)11-21(43)9-18)10-22(57)14-56-36-31(35(54-56)40(48,49)50)25-12-26(25)39(36,46)47/h3-4,8-9,11,13,19,25-26,58H,7,10,12,14-17,51H2,1-2H3/t19-,25+,26-/m1/s1.

What are the key properties of (4R)-4-[5-amino-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one?

(4R)-4-[5-amino-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one has a molecular weight of 899.24 g/mol, XLogP of 7.62, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[5-amino-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one is sourced from PubChem (CID 157261208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).