(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-2-methyl-3H-inden-1-yl)pentan-2-one

C41H38ClF2N3O5S — CID 147379400

About (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-2-methyl-3H-inden-1-yl)pentan-2-one

(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-2-methyl-3H-inden-1-yl)pentan-2-one (PubChem CID 147379400) has the molecular formula C41H38ClF2N3O5S and a molecular weight of 758.29 g/mol. Its IUPAC name is (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-2-methyl-3H-inden-1-yl)pentan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-2-methyl-3H-inden-1-yl)pentan-2-one
• PubChem CID: 147379400
• Molecular Formula: C41H38ClF2N3O5S
• Molecular Weight: 758.29 g/mol
• Exact Mass: 757.22
• IUPAC Name: (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-2-methyl-3H-inden-1-yl)pentan-2-one
• SMILES: CC1=C(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2nc(C#CC(C)(C)O)ccc2-c2ccc(Cl)c3c(CS(C)(=O)=O)nn(C)c23)c2cc(O)ccc2C1
• InChI: InChI=1S/C41H38ClF2N3O5S/c1-23-14-25-6-8-30(48)20-35(25)34(23)21-31(49)18-26(15-24-16-27(43)19-28(44)17-24)39-32(9-7-29(45-39)12-13-41(2,3)50)33-10-11-36(42)38-37(22-53(5,51)52)46-47(4)40(33)38/h6-11,16-17,19-20,26,48,50H,14-15,18,21-22H2,1-5H3/t26-/m1/s1
• InChIKey: DKQZEMLUHKOZLZ-AREMUKBSSA-N
• XLogP: 7.64
• TPSA: 122.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.29
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-2-methyl-3H-inden-1-yl)pentan-2-one?

The IUPAC name of (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-2-methyl-3H-inden-1-yl)pentan-2-one (CID 147379400) is (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-2-methyl-3H-inden-1-yl)pentan-2-one.

What is the SMILES notation for (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-2-methyl-3H-inden-1-yl)pentan-2-one?

The canonical SMILES for (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-2-methyl-3H-inden-1-yl)pentan-2-one is CC1=C(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2nc(C#CC(C)(C)O)ccc2-c2ccc(Cl)c3c(CS(C)(=O)=O)nn(C)c23)c2cc(O)ccc2C1.

What is the InChIKey of (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-2-methyl-3H-inden-1-yl)pentan-2-one?

The InChIKey is DKQZEMLUHKOZLZ-AREMUKBSSA-N. The full InChI is InChI=1S/C41H38ClF2N3O5S/c1-23-14-25-6-8-30(48)20-35(25)34(23)21-31(49)18-26(15-24-16-27(43)19-28(44)17-24)39-32(9-7-29(45-39)12-13-41(2,3)50)33-10-11-36(42)38-37(22-53(5,51)52)46-47(4)40(33)38/h6-11,16-17,19-20,26,48,50H,14-15,18,21-22H2,1-5H3/t26-/m1/s1.

What are the key properties of (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-2-methyl-3H-inden-1-yl)pentan-2-one?

(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-2-methyl-3H-inden-1-yl)pentan-2-one has a molecular weight of 758.29 g/mol, XLogP of 7.64, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-2-methyl-3H-inden-1-yl)pentan-2-one is sourced from PubChem (CID 147379400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).