(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-imidazol-1-ylpentan-2-one

C37H36ClF2N5O5S2 — CID 147957648

About (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-imidazol-1-ylpentan-2-one

(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-imidazol-1-ylpentan-2-one (PubChem CID 147957648) has the molecular formula C37H36ClF2N5O5S2 and a molecular weight of 768.31 g/mol. Its IUPAC name is (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-imidazol-1-ylpentan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-imidazol-1-ylpentan-2-one
• PubChem CID: 147957648
• Molecular Formula: C37H36ClF2N5O5S2
• Molecular Weight: 768.31 g/mol
• Exact Mass: 767.18
• IUPAC Name: (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-imidazol-1-ylpentan-2-one
• SMILES: Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)nc3[C@@H](CC(=O)Cn3ccnc3)Cc3cc(F)cc(F)c3)c21
• InChI: InChI=1S/C37H36ClF2N5O5S2/c1-37(2,52(49,50)29-6-7-29)12-11-27-5-8-30(31-9-10-32(38)34-33(21-51(4,47)48)43-44(3)36(31)34)35(42-27)24(15-23-16-25(39)19-26(40)17-23)18-28(46)20-45-14-13-41-22-45/h5,8-10,13-14,16-17,19,22,24,29H,6-7,15,18,20-21H2,1-4H3/t24-/m1/s1
• InChIKey: IOVRXPSUQVEIRL-XMMPIXPASA-N
• XLogP: 6.00
• TPSA: 133.88 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.31
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
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-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-imidazol-1-ylpentan-2-one?

The IUPAC name of (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-imidazol-1-ylpentan-2-one (CID 147957648) is (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-imidazol-1-ylpentan-2-one.

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

The canonical SMILES for (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-imidazol-1-ylpentan-2-one is Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)nc3[C@@H](CC(=O)Cn3ccnc3)Cc3cc(F)cc(F)c3)c21.

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

The InChIKey is IOVRXPSUQVEIRL-XMMPIXPASA-N. The full InChI is InChI=1S/C37H36ClF2N5O5S2/c1-37(2,52(49,50)29-6-7-29)12-11-27-5-8-30(31-9-10-32(38)34-33(21-51(4,47)48)43-44(3)36(31)34)35(42-27)24(15-23-16-25(39)19-26(40)17-23)18-28(46)20-45-14-13-41-22-45/h5,8-10,13-14,16-17,19,22,24,29H,6-7,15,18,20-21H2,1-4H3/t24-/m1/s1.

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

(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-imidazol-1-ylpentan-2-one has a molecular weight of 768.31 g/mol, XLogP of 6.00, 12 rotatable bonds, 0 hydrogen bond donors, and 10 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-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-imidazol-1-ylpentan-2-one is sourced from PubChem (CID 147957648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).